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HEADER HYDROLASE 30-JUL-13 4BZW
TITLE COMPLETE CRYSTAL STRUCTURE OF THE CARBOXYLESTERASE CEST-
TITLE 2 2923 (LP_2923) FROM LACTOBACILLUS PLANTARUM WCFS1
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: LIPASE/ESTERASE;
COMPND 3 CHAIN: A, B;
COMPND 4 SYNONYM: CEST-2923;
COMPND 5 EC: 3.1.1.1;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS PLANTARUM;
SOURCE 3 ORGANISM_TAXID: 220668;
SOURCE 4 STRAIN: WCFS1;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 511693;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21
KEYWDS HYDROLASE, LACTIC ACID BACTERIA
EXPDTA X-RAY DIFFRACTION
AUTHOR R.BENAVENTE,M.ESTEBAN-TORRES,I.ACEBRON,B.DELASRIVAS,R.MUNOZ,
AUTHOR 2 Y.ALVAREZ,J.M.MANCHENO
REVDAT 1 30-OCT-13 4BZW 0
JRNL AUTH R.BENAVENTE,M.ESTEBAN-TORRES,I.ACEBRON,B.DE LAS RIVAS,
JRNL AUTH 2 R.MUNOZ,Y.ALVAREZ,J.M.MANCHENO
JRNL TITL STRUCTURE, BIOCHEMICAL CHARACTERIZATION AND ANALYSIS OF THE
JRNL TITL 2 PLEOMORPHISM OF CARBOXYLESTERASE CEST-2923 FROM
JRNL TITL 3 LACTOBACILLUS PLANTARUM WCFS1
JRNL REF FEBS J. 2013
JRNL REFN ESSN 1742-4658
JRNL PMID 24127688
JRNL DOI 10.1111/FEBS.12569
REMARK 2
REMARK 2 RESOLUTION. 2.15 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE)
REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN
REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,
REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,
REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,
REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON,
REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,
REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT
REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART
REMARK 3
REMARK 3 REFINEMENT TARGET : ML
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.148
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 46.367
REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.33
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.69
REMARK 3 NUMBER OF REFLECTIONS : 53770
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 R VALUE (WORKING + TEST SET) : 0.1576
REMARK 3 R VALUE (WORKING SET) : 0.1556
REMARK 3 FREE R VALUE : 0.1955
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.1
REMARK 3 FREE R VALUE TEST SET COUNT : 2730
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS).
REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE
REMARK 3 1 46.3783 - 5.8269 0.98 2782 140 0.1929 0.1835
REMARK 3 2 5.8269 - 4.6264 1.00 2640 144 0.1411 0.1960
REMARK 3 3 4.6264 - 4.0419 1.00 2611 138 0.1232 0.1411
REMARK 3 4 4.0419 - 3.6725 1.00 2601 136 0.1288 0.1466
REMARK 3 5 3.6725 - 3.4094 1.00 2585 125 0.1349 0.1937
REMARK 3 6 3.4094 - 3.2084 1.00 2552 148 0.1556 0.2144
REMARK 3 7 3.2084 - 3.0478 1.00 2559 141 0.1630 0.2107
REMARK 3 8 3.0478 - 2.9151 1.00 2561 133 0.1741 0.2142
REMARK 3 9 2.9151 - 2.8029 1.00 2546 123 0.1651 0.2294
REMARK 3 10 2.8029 - 2.7062 1.00 2542 143 0.1603 0.2147
REMARK 3 11 2.7062 - 2.6216 1.00 2505 136 0.1545 0.2071
REMARK 3 12 2.6216 - 2.5467 1.00 2526 153 0.1507 0.1808
REMARK 3 13 2.5467 - 2.4796 1.00 2510 145 0.1491 0.1716
REMARK 3 14 2.4796 - 2.4191 1.00 2533 137 0.1510 0.2099
REMARK 3 15 2.4191 - 2.3642 1.00 2516 135 0.1566 0.2016
REMARK 3 16 2.3642 - 2.3138 1.00 2492 140 0.1626 0.2236
REMARK 3 17 2.3138 - 2.2676 1.00 2541 124 0.1670 0.2151
REMARK 3 18 2.2676 - 2.2248 0.98 2505 108 0.2298 0.2634
REMARK 3 19 2.2248 - 2.1850 1.00 2502 146 0.1721 0.2405
REMARK 3 20 2.1850 - 2.1480 0.98 2431 135 0.1860 0.2499
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL
REMARK 3 SOLVENT RADIUS : 1.11
REMARK 3 SHRINKAGE RADIUS : 0.90
REMARK 3 K_SOL : NULL
REMARK 3 B_SOL : NULL
REMARK 3
REMARK 3 ERROR ESTIMATES.
REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.17
REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 18.70
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 21.30
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 27.0
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : NULL
REMARK 3 B22 (A**2) : NULL
REMARK 3 B33 (A**2) : NULL
REMARK 3 B12 (A**2) : NULL
REMARK 3 B13 (A**2) : NULL
REMARK 3 B23 (A**2) : NULL
REMARK 3
REMARK 3 TWINNING INFORMATION.
REMARK 3 FRACTION: NULL
REMARK 3 OPERATOR: NULL
REMARK 3
REMARK 3 DEVIATIONS FROM IDEAL VALUES.
REMARK 3 RMSD COUNT
REMARK 3 BOND : 0.007 4508
REMARK 3 ANGLE : 1.000 6179
REMARK 3 CHIRALITY : 0.073 680
REMARK 3 PLANARITY : 0.004 798
REMARK 3 DIHEDRAL : 14.578 1570
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : 40
REMARK 3 TLS GROUP : 1
REMARK 3 SELECTION: (CHAIN A AND RESID 1:9)
REMARK 3 ORIGIN FOR THE GROUP (A): -63.2805 41.6975 -32.1331
REMARK 3 T TENSOR
REMARK 3 T11: 0.1128 T22: 0.2233
REMARK 3 T33: 0.2070 T12: 0.0447
REMARK 3 T13: -0.0067 T23: 0.0071
REMARK 3 L TENSOR
REMARK 3 L11: 6.9628 L22: 8.4017
REMARK 3 L33: 5.6818 L12: 4.9361
REMARK 3 L13: -5.8521 L23: -6.1326
REMARK 3 S TENSOR
REMARK 3 S11: -0.3206 S12: 0.3376 S13: -0.3014
REMARK 3 S21: -0.5327 S22: -0.1364 S23: -0.0580
REMARK 3 S31: 0.3052 S32: -0.5539 S33: 0.2804
REMARK 3 TLS GROUP : 2
REMARK 3 SELECTION: (CHAIN A AND RESID 10:25)
REMARK 3 ORIGIN FOR THE GROUP (A): -59.4365 42.2306 -30.3904
REMARK 3 T TENSOR
REMARK 3 T11: 0.1051 T22: 0.1119
REMARK 3 T33: 0.1561 T12: -0.0298
REMARK 3 T13: -0.0144 T23: -0.0047
REMARK 3 L TENSOR
REMARK 3 L11: 7.4732 L22: 1.2272
REMARK 3 L33: 5.3064 L12: -0.5449
REMARK 3 L13: -6.3660 L23: 0.3613
REMARK 3 S TENSOR
REMARK 3 S11: -0.0155 S12: 0.3101 S13: -0.1318
REMARK 3 S21: -0.0950 S22: -0.1403 S23: -0.0107
REMARK 3 S31: 0.0461 S32: -0.4421 S33: 0.0386
REMARK 3 TLS GROUP : 3
REMARK 3 SELECTION: (CHAIN A AND RESID 26:30)
REMARK 3 ORIGIN FOR THE GROUP (A): -45.7343 34.2158 -49.7778
REMARK 3 T TENSOR
REMARK 3 T11: 0.5538 T22: 0.4525
REMARK 3 T33: 0.5664 T12: 0.0473
REMARK 3 T13: 0.0665 T23: -0.1452
REMARK 3 L TENSOR
REMARK 3 L11: 6.0719 L22: 6.4310
REMARK 3 L33: 6.6622 L12: -5.8407
REMARK 3 L13: 6.1747 L23: -6.4813
REMARK 3 S TENSOR
REMARK 3 S11: 0.9473 S12: 1.7825 S13: -0.8087
REMARK 3 S21: -1.6921 S22: -1.1546 S23: -1.1512
REMARK 3 S31: 1.7447 S32: 0.8991 S33: 0.1343
REMARK 3 TLS GROUP : 4
REMARK 3 SELECTION: (CHAIN A AND RESID 31:70)
REMARK 3 ORIGIN FOR THE GROUP (A): -53.5716 50.6067 -31.0213
REMARK 3 T TENSOR
REMARK 3 T11: 0.1153 T22: 0.1739
REMARK 3 T33: 0.1705 T12: -0.0288
REMARK 3 T13: -0.0113 T23: 0.0271
REMARK 3 L TENSOR
REMARK 3 L11: 3.0959 L22: 1.0026
REMARK 3 L33: 2.7325 L12: -0.3144
REMARK 3 L13: -1.8150 L23: 0.4460
REMARK 3 S TENSOR
REMARK 3 S11: -0.0256 S12: -0.1109 S13: -0.0210
REMARK 3 S21: -0.0309 S22: -0.0472 S23: 0.0018
REMARK 3 S31: -0.0152 S32: 0.0136 S33: 0.0848
REMARK 3 TLS GROUP : 5
REMARK 3 SELECTION: (CHAIN A AND RESID 71:84)
REMARK 3 ORIGIN FOR THE GROUP (A): -63.4734 51.3692 -13.8303
REMARK 3 T TENSOR
REMARK 3 T11: 0.1553 T22: 0.2635
REMARK 3 T33: 0.2315 T12: -0.0454
REMARK 3 T13: -0.0008 T23: -0.0383
REMARK 3 L TENSOR
REMARK 3 L11: 3.7197 L22: 2.9270
REMARK 3 L33: 5.0941 L12: 1.4269
REMARK 3 L13: -0.2093 L23: -3.3817
REMARK 3 S TENSOR
REMARK 3 S11: 0.1822 S12: -0.2562 S13: 0.2339
REMARK 3 S21: 0.3567 S22: 0.0127 S23: 0.5808
REMARK 3 S31: -0.0509 S32: -0.0613 S33: 0.0203
REMARK 3 TLS GROUP : 6
REMARK 3 SELECTION: (CHAIN A AND RESID 85:100)
REMARK 3 ORIGIN FOR THE GROUP (A): -56.2831 38.9569 -22.9881
REMARK 3 T TENSOR
REMARK 3 T11: 0.1084 T22: 0.1753
REMARK 3 T33: 0.1994 T12: -0.0141
REMARK 3 T13: -0.0017 T23: 0.0862
REMARK 3 L TENSOR
REMARK 3 L11: 2.3276 L22: 6.4396
REMARK 3 L33: 7.4387 L12: -0.7988
REMARK 3 L13: -0.6274 L23: 5.7230
REMARK 3 S TENSOR
REMARK 3 S11: 0.1454 S12: -0.2618 S13: -0.3113
REMARK 3 S21: 0.0332 S22: -0.2054 S23: -0.1502
REMARK 3 S31: 0.0932 S32: -0.2384 S33: 0.0944
REMARK 3 TLS GROUP : 7
REMARK 3 SELECTION: (CHAIN A AND RESID 101:112)
REMARK 3 ORIGIN FOR THE GROUP (A): -47.6039 37.8684 -31.2388
REMARK 3 T TENSOR
REMARK 3 T11: 0.1605 T22: 0.1523
REMARK 3 T33: 0.2806 T12: 0.0119
REMARK 3 T13: 0.0638 T23: 0.0507
REMARK 3 L TENSOR
REMARK 3 L11: 5.3244 L22: 1.1693
REMARK 3 L33: 7.5998 L12: 0.3973
REMARK 3 L13: 0.9642 L23: 1.4716
REMARK 3 S TENSOR
REMARK 3 S11: 0.0922 S12: -0.0985 S13: -0.6933
REMARK 3 S21: -0.1392 S22: 0.0961 S23: -0.4473
REMARK 3 S31: 0.4353 S32: 0.6036 S33: -0.1752
REMARK 3 TLS GROUP : 8
REMARK 3 SELECTION: (CHAIN A AND RESID 113:137)
REMARK 3 ORIGIN FOR THE GROUP (A): -49.5278 46.7965 -13.8536
REMARK 3 T TENSOR
REMARK 3 T11: 0.1366 T22: 0.3055
REMARK 3 T33: 0.1452 T12: -0.0575
REMARK 3 T13: -0.0264 T23: 0.0290
REMARK 3 L TENSOR
REMARK 3 L11: 0.6394 L22: 4.1516
REMARK 3 L33: 1.7582 L12: 0.9796
REMARK 3 L13: -0.9435 L23: -1.1179
REMARK 3 S TENSOR
REMARK 3 S11: 0.0698 S12: -0.2318 S13: -0.1036
REMARK 3 S21: 0.1887 S22: -0.2419 S23: -0.2850
REMARK 3 S31: 0.0778 S32: 0.2481 S33: 0.1680
REMARK 3 TLS GROUP : 9
REMARK 3 SELECTION: (CHAIN A AND RESID 138:146)
REMARK 3 ORIGIN FOR THE GROUP (A): -53.3912 36.5761 -14.0867
REMARK 3 T TENSOR
REMARK 3 T11: 0.1919 T22: 0.2951
REMARK 3 T33: 0.2726 T12: 0.0151
REMARK 3 T13: -0.0307 T23: 0.1541
REMARK 3 L TENSOR
REMARK 3 L11: 3.6147 L22: 8.4027
REMARK 3 L33: 8.0598 L12: 3.8016
REMARK 3 L13: 3.6663 L23: 4.3474
REMARK 3 S TENSOR
REMARK 3 S11: 0.1289 S12: -0.4407 S13: -0.5125
REMARK 3 S21: 0.5677 S22: -0.5785 S23: -0.3718
REMARK 3 S31: 0.9062 S32: 0.1886 S33: 0.3318
REMARK 3 TLS GROUP : 10
REMARK 3 SELECTION: (CHAIN A AND RESID 147:164)
REMARK 3 ORIGIN FOR THE GROUP (A): -48.6262 57.0651 -17.0438
REMARK 3 T TENSOR
REMARK 3 T11: 0.1425 T22: 0.3149
REMARK 3 T33: 0.1869 T12: -0.0448
REMARK 3 T13: -0.0078 T23: -0.0143
REMARK 3 L TENSOR
REMARK 3 L11: 1.6205 L22: 1.0396
REMARK 3 L33: 1.2632 L12: 0.3423
REMARK 3 L13: -1.0480 L23: -0.4765
REMARK 3 S TENSOR
REMARK 3 S11: 0.1311 S12: -0.3111 S13: 0.1187
REMARK 3 S21: 0.1147 S22: -0.0837 S23: 0.0269
REMARK 3 S31: -0.2176 S32: 0.0523 S33: -0.0469
REMARK 3 TLS GROUP : 11
REMARK 3 SELECTION: (CHAIN A AND RESID 165:175)
REMARK 3 ORIGIN FOR THE GROUP (A): -59.2915 60.7535 -6.6484
REMARK 3 T TENSOR
REMARK 3 T11: 0.2380 T22: 0.3732
REMARK 3 T33: 0.1835 T12: 0.0190
REMARK 3 T13: -0.0088 T23: -0.0642
REMARK 3 L TENSOR
REMARK 3 L11: 7.2623 L22: 3.3955
REMARK 3 L33: 8.3835 L12: 4.4369
REMARK 3 L13: -7.1582 L23: -5.2065
REMARK 3 S TENSOR
REMARK 3 S11: 0.1768 S12: -0.2896 S13: 0.2248
REMARK 3 S21: 0.4353 S22: -0.1234 S23: 0.4717
REMARK 3 S31: -0.7692 S32: -0.7086 S33: -0.0287
REMARK 3 TLS GROUP : 12
REMARK 3 SELECTION: (CHAIN A AND RESID 176:183)
REMARK 3 ORIGIN FOR THE GROUP (A): -50.8757 53.3560 -5.9266
REMARK 3 T TENSOR
REMARK 3 T11: 0.1871 T22: 0.3235
REMARK 3 T33: 0.1236 T12: -0.0771
REMARK 3 T13: -0.0292 T23: -0.0094
REMARK 3 L TENSOR
REMARK 3 L11: 2.1749 L22: 1.2848
REMARK 3 L33: 2.2813 L12: 0.4324
REMARK 3 L13: -1.6450 L23: -1.4385
REMARK 3 S TENSOR
REMARK 3 S11: 0.1443 S12: -0.2619 S13: -0.0368
REMARK 3 S21: 0.1583 S22: -0.2469 S23: -0.0331
REMARK 3 S31: -0.3673 S32: 0.4761 S33: 0.0644
REMARK 3 TLS GROUP : 13
REMARK 3 SELECTION: (CHAIN A AND RESID 184:202)
REMARK 3 ORIGIN FOR THE GROUP (A): -42.6958 56.4534 -18.1093
REMARK 3 T TENSOR
REMARK 3 T11: 0.1040 T22: 0.2890
REMARK 3 T33: 0.1678 T12: -0.0799
REMARK 3 T13: 0.0040 T23: -0.0142
REMARK 3 L TENSOR
REMARK 3 L11: 2.1622 L22: 6.9296
REMARK 3 L33: 3.1437 L12: -0.7584
REMARK 3 L13: 0.8997 L23: -3.9841
REMARK 3 S TENSOR
REMARK 3 S11: 0.1557 S12: -0.2626 S13: 0.0816
REMARK 3 S21: 0.3832 S22: -0.2330 S23: -0.0027
REMARK 3 S31: -0.1958 S32: 0.2004 S33: 0.0458
REMARK 3 TLS GROUP : 14
REMARK 3 SELECTION: (CHAIN A AND RESID 203:216)
REMARK 3 ORIGIN FOR THE GROUP (A): -42.1475 60.4521 -14.5908
REMARK 3 T TENSOR
REMARK 3 T11: 0.1822 T22: 0.3761
REMARK 3 T33: 0.2025 T12: -0.1179
REMARK 3 T13: -0.0145 T23: -0.0011
REMARK 3 L TENSOR
REMARK 3 L11: 9.6466 L22: 5.2372
REMARK 3 L33: 2.0303 L12: -7.0010
REMARK 3 L13: 2.5587 L23: -2.1878
REMARK 3 S TENSOR
REMARK 3 S11: -0.0107 S12: -0.2356 S13: 0.2772
REMARK 3 S21: 0.5052 S22: -0.2837 S23: -0.1653
REMARK 3 S31: -0.2403 S32: 0.0831 S33: 0.2573
REMARK 3 TLS GROUP : 15
REMARK 3 SELECTION: (CHAIN A AND RESID 217:222)
REMARK 3 ORIGIN FOR THE GROUP (A): -33.5936 50.4911 -13.2858
REMARK 3 T TENSOR
REMARK 3 T11: 0.1323 T22: 0.6022
REMARK 3 T33: 0.3138 T12: -0.1258
REMARK 3 T13: -0.0994 T23: 0.1514
REMARK 3 L TENSOR
REMARK 3 L11: 7.0807 L22: 2.4728
REMARK 3 L33: 4.1304 L12: 0.5729
REMARK 3 L13: -2.6183 L23: -0.9475
REMARK 3 S TENSOR
REMARK 3 S11: 0.2991 S12: -0.8909 S13: 0.1436
REMARK 3 S21: 0.4321 S22: -0.0302 S23: -0.5544
REMARK 3 S31: -0.1933 S32: 0.6249 S33: 0.0057
REMARK 3 TLS GROUP : 16
REMARK 3 SELECTION: (CHAIN A AND RESID 223:237)
REMARK 3 ORIGIN FOR THE GROUP (A): -43.4559 63.9398 -25.8482
REMARK 3 T TENSOR
REMARK 3 T11: 0.1612 T22: 0.2791
REMARK 3 T33: 0.2104 T12: -0.0672
REMARK 3 T13: -0.0178 T23: -0.0177
REMARK 3 L TENSOR
REMARK 3 L11: 2.7792 L22: 0.8447
REMARK 3 L33: 1.4131 L12: -0.0482
REMARK 3 L13: 0.0583 L23: 0.4791
REMARK 3 S TENSOR
REMARK 3 S11: 0.0155 S12: -0.4321 S13: 0.1309
REMARK 3 S21: 0.0918 S22: -0.0946 S23: 0.0960
REMARK 3 S31: -0.2176 S32: 0.0002 S33: 0.1003
REMARK 3 TLS GROUP : 17
REMARK 3 SELECTION: (CHAIN A AND RESID 238:251)
REMARK 3 ORIGIN FOR THE GROUP (A): -53.9512 69.0988 -34.9811
REMARK 3 T TENSOR
REMARK 3 T11: 0.2974 T22: 0.2510
REMARK 3 T33: 0.4710 T12: 0.0241
REMARK 3 T13: -0.0180 T23: -0.0718
REMARK 3 L TENSOR
REMARK 3 L11: 6.0732 L22: 2.2466
REMARK 3 L33: 2.4174 L12: -1.6047
REMARK 3 L13: 3.4841 L23: -0.0644
REMARK 3 S TENSOR
REMARK 3 S11: -0.2458 S12: -0.2659 S13: 1.2453
REMARK 3 S21: 0.0855 S22: -0.0640 S23: 0.6748
REMARK 3 S31: -0.7050 S32: -0.2559 S33: 0.2548
REMARK 3 TLS GROUP : 18
REMARK 3 SELECTION: (CHAIN A AND RESID 252:258)
REMARK 3 ORIGIN FOR THE GROUP (A): -42.5685 64.6943 -33.2364
REMARK 3 T TENSOR
REMARK 3 T11: 0.1855 T22: 0.2550
REMARK 3 T33: 0.2102 T12: -0.0468
REMARK 3 T13: -0.0188 T23: 0.0143
REMARK 3 L TENSOR
REMARK 3 L11: 9.5613 L22: 5.0469
REMARK 3 L33: 2.1446 L12: -6.8907
REMARK 3 L13: -0.4217 L23: -0.0780
REMARK 3 S TENSOR
REMARK 3 S11: 0.0982 S12: -0.0460 S13: 0.7293
REMARK 3 S21: -0.0343 S22: -0.2388 S23: -0.8048
REMARK 3 S31: -0.3458 S32: 0.2047 S33: 0.2270
REMARK 3 TLS GROUP : 19
REMARK 3 SELECTION: (CHAIN A AND RESID 259:267)
REMARK 3 ORIGIN FOR THE GROUP (A): -38.5822 52.1385 -32.8669
REMARK 3 T TENSOR
REMARK 3 T11: 0.1110 T22: 0.2196
REMARK 3 T33: 0.2169 T12: -0.0225
REMARK 3 T13: 0.0604 T23: 0.0506
REMARK 3 L TENSOR
REMARK 3 L11: 9.4005 L22: 7.2143
REMARK 3 L33: 6.3766 L12: -4.0387
REMARK 3 L13: 6.6304 L23: 0.1705
REMARK 3 S TENSOR
REMARK 3 S11: -0.0914 S12: 0.2117 S13: 0.0143
REMARK 3 S21: -0.5897 S22: -0.0428 S23: -0.7060
REMARK 3 S31: 0.0618 S32: 0.3710 S33: 0.0664
REMARK 3 TLS GROUP : 20
REMARK 3 SELECTION: (CHAIN A AND RESID 268:275)
REMARK 3 ORIGIN FOR THE GROUP (A): -36.5800 45.3002 -33.8096
REMARK 3 T TENSOR
REMARK 3 T11: 0.2305 T22: 0.2903
REMARK 3 T33: 0.2770 T12: 0.0225
REMARK 3 T13: 0.0511 T23: 0.0535
REMARK 3 L TENSOR
REMARK 3 L11: 4.2200 L22: 0.0488
REMARK 3 L33: 3.8691 L12: 0.3770
REMARK 3 L13: -4.0383 L23: -0.3640
REMARK 3 S TENSOR
REMARK 3 S11: -0.0591 S12: -0.3035 S13: 0.3142
REMARK 3 S21: -0.2477 S22: 0.1520 S23: -0.2252
REMARK 3 S31: -0.2006 S32: 0.9743 S33: -0.1214
REMARK 3 TLS GROUP : 21
REMARK 3 SELECTION: (CHAIN B AND RESID 1:6)
REMARK 3 ORIGIN FOR THE GROUP (A): -8.4443 80.2648 -36.0701
REMARK 3 T TENSOR
REMARK 3 T11: 0.2523 T22: 0.3070
REMARK 3 T33: 0.1822 T12: -0.0250
REMARK 3 T13: 0.0330 T23: -0.0162
REMARK 3 L TENSOR
REMARK 3 L11: 1.7223 L22: 7.3133
REMARK 3 L33: 1.9127 L12: -2.9636
REMARK 3 L13: 1.4827 L23: -1.4659
REMARK 3 S TENSOR
REMARK 3 S11: -0.0067 S12: -0.0034 S13: 0.4430
REMARK 3 S21: -0.4310 S22: -0.5247 S23: -0.2003
REMARK 3 S31: 0.6800 S32: 0.2709 S33: 0.4217
REMARK 3 TLS GROUP : 22
REMARK 3 SELECTION: (CHAIN B AND RESID 7:23)
REMARK 3 ORIGIN FOR THE GROUP (A): -9.0242 80.8326 -27.5288
REMARK 3 T TENSOR
REMARK 3 T11: 0.1177 T22: 0.2393
REMARK 3 T33: 0.1904 T12: -0.0585
REMARK 3 T13: 0.0346 T23: -0.0068
REMARK 3 L TENSOR
REMARK 3 L11: 6.0002 L22: 2.0680
REMARK 3 L33: 5.0093 L12: 0.5813
REMARK 3 L13: 5.5323 L23: 0.7083
REMARK 3 S TENSOR
REMARK 3 S11: 0.0444 S12: -0.3248 S13: 0.0689
REMARK 3 S21: -0.0024 S22: -0.1720 S23: -0.2675
REMARK 3 S31: 0.2429 S32: -0.1089 S33: -0.0202
REMARK 3 TLS GROUP : 23
REMARK 3 SELECTION: (CHAIN B AND RESID 24:30)
REMARK 3 ORIGIN FOR THE GROUP (A): -23.9746 87.9158 -49.9616
REMARK 3 T TENSOR
REMARK 3 T11: 0.5082 T22: 0.3175
REMARK 3 T33: 0.4045 T12: 0.0563
REMARK 3 T13: -0.1117 T23: 0.0419
REMARK 3 L TENSOR
REMARK 3 L11: 4.4318 L22: 2.4466
REMARK 3 L33: 7.8998 L12: -2.9970
REMARK 3 L13: -1.8766 L23: -0.2762
REMARK 3 S TENSOR
REMARK 3 S11: -0.0755 S12: 1.0233 S13: 0.7681
REMARK 3 S21: -0.3104 S22: -0.2849 S23: 0.4291
REMARK 3 S31: -1.6383 S32: -0.7403 S33: 0.2507
REMARK 3 TLS GROUP : 24
REMARK 3 SELECTION: (CHAIN B AND RESID 31:51)
REMARK 3 ORIGIN FOR THE GROUP (A): -16.3412 72.8112 -28.2204
REMARK 3 T TENSOR
REMARK 3 T11: 0.0886 T22: 0.1785
REMARK 3 T33: 0.0945 T12: -0.0464
REMARK 3 T13: 0.0235 T23: -0.0369
REMARK 3 L TENSOR
REMARK 3 L11: 2.4175 L22: 1.1627
REMARK 3 L33: 2.7389 L12: 0.2161
REMARK 3 L13: 1.3073 L23: 0.1392
REMARK 3 S TENSOR
REMARK 3 S11: 0.0214 S12: -0.2893 S13: -0.0827
REMARK 3 S21: -0.0123 S22: 0.0215 S23: 0.0325
REMARK 3 S31: -0.1145 S32: 0.0295 S33: -0.0135
REMARK 3 TLS GROUP : 25
REMARK 3 SELECTION: (CHAIN B AND RESID 52:76)
REMARK 3 ORIGIN FOR THE GROUP (A): -15.5432 72.2163 -29.8498
REMARK 3 T TENSOR
REMARK 3 T11: 0.0893 T22: 0.1896
REMARK 3 T33: 0.1583 T12: -0.0110
REMARK 3 T13: 0.0198 T23: -0.0190
REMARK 3 L TENSOR
REMARK 3 L11: 0.5914 L22: 1.6367
REMARK 3 L33: 5.8540 L12: 0.5968
REMARK 3 L13: 1.2716 L23: -0.6671
REMARK 3 S TENSOR
REMARK 3 S11: -0.0761 S12: -0.1532 S13: -0.0048
REMARK 3 S21: 0.0099 S22: -0.0890 S23: -0.1115
REMARK 3 S31: -0.1711 S32: 0.1864 S33: 0.1773
REMARK 3 TLS GROUP : 26
REMARK 3 SELECTION: (CHAIN B AND RESID 77:83)
REMARK 3 ORIGIN FOR THE GROUP (A): -8.1163 72.5536 -10.4603
REMARK 3 T TENSOR
REMARK 3 T11: 0.2836 T22: 0.5607
REMARK 3 T33: 0.2472 T12: -0.1189
REMARK 3 T13: -0.0590 T23: -0.0145
REMARK 3 L TENSOR
REMARK 3 L11: 6.0053 L22: 9.1885
REMARK 3 L33: 4.4301 L12: -6.3237
REMARK 3 L13: -1.0820 L23: 0.4850
REMARK 3 S TENSOR
REMARK 3 S11: 0.3008 S12: -0.6192 S13: 0.6447
REMARK 3 S21: 0.6471 S22: -0.1160 S23: -0.8602
REMARK 3 S31: 0.4795 S32: 0.6309 S33: -0.0866
REMARK 3 TLS GROUP : 27
REMARK 3 SELECTION: (CHAIN B AND RESID 84:100)
REMARK 3 ORIGIN FOR THE GROUP (A): -13.9775 84.0796 -22.4330
REMARK 3 T TENSOR
REMARK 3 T11: 0.1576 T22: 0.3046
REMARK 3 T33: 0.1932 T12: -0.0799
REMARK 3 T13: 0.0145 T23: -0.0897
REMARK 3 L TENSOR
REMARK 3 L11: 1.7543 L22: 5.0276
REMARK 3 L33: 2.3051 L12: -0.8147
REMARK 3 L13: 0.0039 L23: -2.8412
REMARK 3 S TENSOR
REMARK 3 S11: 0.1502 S12: -0.3954 S13: 0.1385
REMARK 3 S21: 0.2538 S22: -0.3788 S23: 0.0318
REMARK 3 S31: -0.2111 S32: 0.1428 S33: 0.2239
REMARK 3 TLS GROUP : 28
REMARK 3 SELECTION: (CHAIN B AND RESID 101:112)
REMARK 3 ORIGIN FOR THE GROUP (A): -22.9429 85.5932 -32.2385
REMARK 3 T TENSOR
REMARK 3 T11: 0.2060 T22: 0.1943
REMARK 3 T33: 0.2148 T12: -0.0148
REMARK 3 T13: -0.0479 T23: -0.0788
REMARK 3 L TENSOR
REMARK 3 L11: 7.8875 L22: 7.2098
REMARK 3 L33: 7.1947 L12: 5.0065
REMARK 3 L13: -3.9032 L23: -6.4016
REMARK 3 S TENSOR
REMARK 3 S11: 0.0136 S12: 0.1722 S13: 0.6695
REMARK 3 S21: -0.2935 S22: 0.2908 S23: 0.5534
REMARK 3 S31: -0.1374 S32: -0.4381 S33: -0.2510
REMARK 3 TLS GROUP : 29
REMARK 3 SELECTION: (CHAIN B AND RESID 113:131)
REMARK 3 ORIGIN FOR THE GROUP (A): -21.8405 74.5974 -17.1261
REMARK 3 T TENSOR
REMARK 3 T11: 0.1861 T22: 0.3096
REMARK 3 T33: 0.1410 T12: -0.1036
REMARK 3 T13: 0.0137 T23: -0.0324
REMARK 3 L TENSOR
REMARK 3 L11: 2.2971 L22: 2.7080
REMARK 3 L33: 0.3816 L12: 0.2958
REMARK 3 L13: 0.3820 L23: -0.7749
REMARK 3 S TENSOR
REMARK 3 S11: 0.0946 S12: -0.2187 S13: 0.0776
REMARK 3 S21: 0.2551 S22: -0.1055 S23: -0.1105
REMARK 3 S31: -0.1291 S32: 0.0901 S33: 0.0274
REMARK 3 TLS GROUP : 30
REMARK 3 SELECTION: (CHAIN B AND RESID 132:136)
REMARK 3 ORIGIN FOR THE GROUP (A): -22.4687 86.3806 -8.7760
REMARK 3 T TENSOR
REMARK 3 T11: 0.4748 T22: 0.3796
REMARK 3 T33: 0.2412 T12: -0.0618
REMARK 3 T13: 0.0928 T23: -0.1250
REMARK 3 L TENSOR
REMARK 3 L11: 6.7594 L22: 5.9973
REMARK 3 L33: 9.0945 L12: -3.9833
REMARK 3 L13: 4.7549 L23: -3.6988
REMARK 3 S TENSOR
REMARK 3 S11: -0.1219 S12: -0.8098 S13: 0.6050
REMARK 3 S21: 1.1291 S22: -0.2348 S23: 0.0568
REMARK 3 S31: -1.2452 S32: -0.5082 S33: 0.2341
REMARK 3 TLS GROUP : 31
REMARK 3 SELECTION: (CHAIN B AND RESID 137:146)
REMARK 3 ORIGIN FOR THE GROUP (A): -17.5540 87.6011 -13.6644
REMARK 3 T TENSOR
REMARK 3 T11: 0.4191 T22: 0.3127
REMARK 3 T33: 0.2483 T12: -0.1490
REMARK 3 T13: 0.0517 T23: -0.0822
REMARK 3 L TENSOR
REMARK 3 L11: 0.3765 L22: 0.8959
REMARK 3 L33: 3.2152 L12: 0.3876
REMARK 3 L13: -1.0847 L23: -1.3202
REMARK 3 S TENSOR
REMARK 3 S11: 0.2392 S12: -0.1956 S13: 0.1086
REMARK 3 S21: 0.4555 S22: -0.1740 S23: 0.2198
REMARK 3 S31: -1.2006 S32: 0.3422 S33: 0.0201
REMARK 3 TLS GROUP : 32
REMARK 3 SELECTION: (CHAIN B AND RESID 147:169)
REMARK 3 ORIGIN FOR THE GROUP (A): -20.9362 66.0064 -14.7354
REMARK 3 T TENSOR
REMARK 3 T11: 0.1422 T22: 0.3074
REMARK 3 T33: 0.1491 T12: -0.0725
REMARK 3 T13: 0.0183 T23: 0.0040
REMARK 3 L TENSOR
REMARK 3 L11: 1.3177 L22: 0.8784
REMARK 3 L33: 1.1453 L12: -0.5176
REMARK 3 L13: 0.8077 L23: 0.4376
REMARK 3 S TENSOR
REMARK 3 S11: 0.1203 S12: -0.1988 S13: -0.1549
REMARK 3 S21: 0.0883 S22: -0.0576 S23: 0.0649
REMARK 3 S31: 0.2136 S32: 0.0167 S33: -0.0821
REMARK 3 TLS GROUP : 33
REMARK 3 SELECTION: (CHAIN B AND RESID 170:183)
REMARK 3 ORIGIN FOR THE GROUP (A): -17.3560 70.0874 -5.8704
REMARK 3 T TENSOR
REMARK 3 T11: 0.1928 T22: 0.3781
REMARK 3 T33: 0.1266 T12: -0.0779
REMARK 3 T13: -0.0040 T23: -0.0113
REMARK 3 L TENSOR
REMARK 3 L11: 8.6989 L22: 3.5042
REMARK 3 L33: 2.8090 L12: -2.4536
REMARK 3 L13: 2.2982 L23: -0.3812
REMARK 3 S TENSOR
REMARK 3 S11: -0.0058 S12: 0.3477 S13: 0.3321
REMARK 3 S21: 0.2591 S22: -0.0641 S23: -0.2563
REMARK 3 S31: 0.0812 S32: 0.2524 S33: 0.0543
REMARK 3 TLS GROUP : 34
REMARK 3 SELECTION: (CHAIN B AND RESID 184:199)
REMARK 3 ORIGIN FOR THE GROUP (A): -29.6570 70.9958 -18.0912
REMARK 3 T TENSOR
REMARK 3 T11: 0.0936 T22: 0.2677
REMARK 3 T33: 0.1281 T12: -0.0651
REMARK 3 T13: 0.0231 T23: 0.0012
REMARK 3 L TENSOR
REMARK 3 L11: 2.2669 L22: 6.4490
REMARK 3 L33: 2.8204 L12: -1.2789
REMARK 3 L13: -0.8830 L23: 3.0351
REMARK 3 S TENSOR
REMARK 3 S11: 0.0583 S12: -0.1724 S13: -0.0444
REMARK 3 S21: 0.1307 S22: -0.1209 S23: 0.2337
REMARK 3 S31: -0.0164 S32: -0.1518 S33: 0.0399
REMARK 3 TLS GROUP : 35
REMARK 3 SELECTION: (CHAIN B AND RESID 200:207)
REMARK 3 ORIGIN FOR THE GROUP (A): -24.3272 55.9677 -16.9244
REMARK 3 T TENSOR
REMARK 3 T11: 0.2764 T22: 0.3696
REMARK 3 T33: 0.2332 T12: -0.0942
REMARK 3 T13: -0.0168 T23: 0.0927
REMARK 3 L TENSOR
REMARK 3 L11: 9.1020 L22: 5.4342
REMARK 3 L33: 5.4559 L12: 1.1292
REMARK 3 L13: 0.1381 L23: 3.3732
REMARK 3 S TENSOR
REMARK 3 S11: -0.1126 S12: -0.2118 S13: -1.0817
REMARK 3 S21: 0.3970 S22: -0.2189 S23: -0.1069
REMARK 3 S31: 0.1482 S32: 0.5855 S33: 0.2606
REMARK 3 TLS GROUP : 36
REMARK 3 SELECTION: (CHAIN B AND RESID 208:217)
REMARK 3 ORIGIN FOR THE GROUP (A): -32.3922 67.5551 -14.4055
REMARK 3 T TENSOR
REMARK 3 T11: 0.2076 T22: 0.3448
REMARK 3 T33: 0.1592 T12: -0.1174
REMARK 3 T13: 0.0426 T23: -0.0479
REMARK 3 L TENSOR
REMARK 3 L11: 6.1626 L22: 7.8014
REMARK 3 L33: 2.2475 L12: -5.7821
REMARK 3 L13: -3.2633 L23: 3.9116
REMARK 3 S TENSOR
REMARK 3 S11: -0.1176 S12: -0.1446 S13: -0.0647
REMARK 3 S21: 0.5128 S22: -0.2237 S23: 0.2595
REMARK 3 S31: 0.3180 S32: -0.3666 S33: 0.2589
REMARK 3 TLS GROUP : 37
REMARK 3 SELECTION: (CHAIN B AND RESID 218:229)
REMARK 3 ORIGIN FOR THE GROUP (A): -35.0506 67.8466 -19.8425
REMARK 3 T TENSOR
REMARK 3 T11: 0.1133 T22: 0.3812
REMARK 3 T33: 0.1930 T12: -0.0509
REMARK 3 T13: 0.0174 T23: -0.0101
REMARK 3 L TENSOR
REMARK 3 L11: 2.0633 L22: 5.9596
REMARK 3 L33: 1.3269 L12: 2.9883
REMARK 3 L13: 0.8669 L23: 0.0027
REMARK 3 S TENSOR
REMARK 3 S11: -0.0246 S12: -0.3434 S13: 0.1202
REMARK 3 S21: 0.2434 S22: -0.0619 S23: 0.2245
REMARK 3 S31: -0.0026 S32: -0.1685 S33: 0.1082
REMARK 3 TLS GROUP : 38
REMARK 3 SELECTION: (CHAIN B AND RESID 230:251)
REMARK 3 ORIGIN FOR THE GROUP (A): -18.4522 55.0877 -31.7751
REMARK 3 T TENSOR
REMARK 3 T11: 0.2165 T22: 0.2513
REMARK 3 T33: 0.3512 T12: -0.0018
REMARK 3 T13: 0.0146 T23: 0.0617
REMARK 3 L TENSOR
REMARK 3 L11: 6.5363 L22: 3.1150
REMARK 3 L33: 3.7062 L12: -0.1426
REMARK 3 L13: -4.7743 L23: 0.6242
REMARK 3 S TENSOR
REMARK 3 S11: -0.0996 S12: -0.2718 S13: -1.0514
REMARK 3 S21: -0.0879 S22: -0.3298 S23: -0.3139
REMARK 3 S31: 0.5057 S32: 0.2663 S33: 0.4465
REMARK 3 TLS GROUP : 39
REMARK 3 SELECTION: (CHAIN B AND RESID 252:267)
REMARK 3 ORIGIN FOR THE GROUP (A): -30.5772 66.0256 -33.1463
REMARK 3 T TENSOR
REMARK 3 T11: 0.1196 T22: 0.2625
REMARK 3 T33: 0.1514 T12: -0.0434
REMARK 3 T13: -0.0296 T23: -0.0144
REMARK 3 L TENSOR
REMARK 3 L11: 5.3645 L22: 4.0732
REMARK 3 L33: 3.2537 L12: -4.3675
REMARK 3 L13: -2.8920 L23: 2.0493
REMARK 3 S TENSOR
REMARK 3 S11: -0.0279 S12: 0.0345 S13: -0.1820
REMARK 3 S21: -0.4141 S22: 0.0566 S23: 0.3283
REMARK 3 S31: 0.0904 S32: -0.0562 S33: 0.0108
REMARK 3 TLS GROUP : 40
REMARK 3 SELECTION: (CHAIN B AND RESID 268:275)
REMARK 3 ORIGIN FOR THE GROUP (A): -34.2005 78.2660 -34.5989
REMARK 3 T TENSOR
REMARK 3 T11: 0.1741 T22: 0.2672
REMARK 3 T33: 0.3116 T12: 0.0072
REMARK 3 T13: 0.0065 T23: -0.0288
REMARK 3 L TENSOR
REMARK 3 L11: 3.4503 L22: 4.9640
REMARK 3 L33: 3.7462 L12: -0.3406
REMARK 3 L13: 1.9176 L23: 3.4345
REMARK 3 S TENSOR
REMARK 3 S11: -0.1479 S12: -0.5422 S13: -0.3670
REMARK 3 S21: 0.1062 S22: 0.1142 S23: 0.3501
REMARK 3 S31: 0.3273 S32: -0.9228 S33: -0.0496
REMARK 3
REMARK 3 NCS DETAILS
REMARK 3 NUMBER OF NCS GROUPS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 4BZW COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 30-JUL-13.
REMARK 100 THE PDBE ID CODE IS EBI-57850.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : NULL
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : 4.6
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : ESRF
REMARK 200 BEAMLINE : ID29
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.9400
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : PIXEL (PILATUS 6M)
REMARK 200 DETECTOR MANUFACTURER : DECTRIS
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS
REMARK 200 DATA SCALING SOFTWARE : SCALA
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 53876
REMARK 200 RESOLUTION RANGE HIGH (A) : 2.15
REMARK 200 RESOLUTION RANGE LOW (A) : 46.30
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NONE
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 99.9
REMARK 200 DATA REDUNDANCY : 19.5
REMARK 200 R MERGE (I) : 0.13
REMARK 200 R SYM (I) : NULL
REMARK 200 FOR THE DATA SET : 17.20
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.15
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.26
REMARK 200 COMPLETENESS FOR SHELL (%) : 99.2
REMARK 200 DATA REDUNDANCY IN SHELL : 18
REMARK 200 R MERGE FOR SHELL (I) : 0.51
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 FOR SHELL : 6.10
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: PHASER
REMARK 200 STARTING MODEL: PDB ENTRY 3D3N
REMARK 200
REMARK 200 REMARK: NONE
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 67
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.8
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.7 M AMMONIUM SULPHATE, 0.15 M
REMARK 280 SODIUM ACETATE, PH 4.6
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 63 2 2
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -Y,X-Y,Z
REMARK 290 3555 -X+Y,-X,Z
REMARK 290 4555 -X,-Y,Z+1/2
REMARK 290 5555 Y,-X+Y,Z+1/2
REMARK 290 6555 X-Y,X,Z+1/2
REMARK 290 7555 Y,X,-Z
REMARK 290 8555 X-Y,-Y,-Z
REMARK 290 9555 -X,-X+Y,-Z
REMARK 290 10555 -Y,-X,-Z+1/2
REMARK 290 11555 -X+Y,Y,-Z+1/2
REMARK 290 12555 X,X-Y,-Z+1/2
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290 MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 82.87100
REMARK 290 SMTRY1 5 0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 5 -0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 82.87100
REMARK 290 SMTRY1 6 0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 6 0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 82.87100
REMARK 290 SMTRY1 7 -0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 7 0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 9 -0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 9 -0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 9 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 10 0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 10 -0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 10 0.000000 0.000000 -1.000000 82.87100
REMARK 290 SMTRY1 11 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 11 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 11 0.000000 0.000000 -1.000000 82.87100
REMARK 290 SMTRY1 12 0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 12 0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 12 0.000000 0.000000 -1.000000 82.87100
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 14170 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 37090 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -278.8 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 350 BIOMT1 2 0.500000 0.866025 0.000000 -70.82750
REMARK 350 BIOMT2 2 0.866025 -0.500000 0.000000 122.67683
REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 -82.87100
REMARK 375
REMARK 375 SPECIAL POSITION
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL
REMARK 375 POSITIONS.
REMARK 375
REMARK 375 ATOM RES CSSEQI
REMARK 375 HOH A2005 LIES ON A SPECIAL POSITION.
REMARK 375 HOH A2012 LIES ON A SPECIAL POSITION.
REMARK 375 HOH A2023 LIES ON A SPECIAL POSITION.
REMARK 375 HOH A2092 LIES ON A SPECIAL POSITION.
REMARK 375 HOH A2142 LIES ON A SPECIAL POSITION.
REMARK 375 HOH B2008 LIES ON A SPECIAL POSITION.
REMARK 375 HOH B2019 LIES ON A SPECIAL POSITION.
REMARK 375 HOH B2083 LIES ON A SPECIAL POSITION.
REMARK 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465
REMARK 465 M RES C SSSEQI
REMARK 465 HIS A 277
REMARK 465 HIS A 278
REMARK 465 HIS A 279
REMARK 465 HIS A 280
REMARK 465 HIS A 281
REMARK 465 HIS A 282
REMARK 465 HIS B 277
REMARK 465 HIS B 278
REMARK 465 HIS B 279
REMARK 465 HIS B 280
REMARK 465 HIS B 281
REMARK 465 HIS B 282
REMARK 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 470 I=INSERTION CODE):
REMARK 470 M RES CSSEQI ATOMS
REMARK 470 TYR A 276 CA C O CB CG CD1 CD2 CE1
REMARK 470 TYR A 276 CE2 CZ OH
REMARK 470 TYR B 276 CA C O CB CG CD1 CD2 CE1 CE2 CZ OH
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 OH TYR B 250 O3 SO4 B 1278 2.14
REMARK 500 O HOH A 2005 O HOH A 2020 1.93
REMARK 500 O HOH A 2018 O HOH A 2036 2.10
REMARK 500 O HOH B 2008 O HOH B 2017 2.07
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375
REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.
REMARK 500
REMARK 500 DISTANCE CUTOFF:
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE
REMARK 500 O HOH A 2005 O HOH A 2020 2565 1.93
REMARK 500 O HOH B 2008 O HOH B 2017 2665 2.07
REMARK 500 O HOH B 2016 O HOH B 2092 3565 2.17
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 THR A 10 39.78 -87.42
REMARK 500 GLU A 53 -100.01 -111.10
REMARK 500 SER A 116 -117.81 52.30
REMARK 500 TYR A 154 54.86 33.88
REMARK 500 ALA A 236 -112.46 57.54
REMARK 500 THR B 10 44.49 -86.06
REMARK 500 GLU B 53 -103.45 -109.28
REMARK 500 SER B 116 -118.16 45.98
REMARK 500 HIS B 142 -0.27 72.84
REMARK 500 TYR B 154 59.48 31.89
REMARK 500 ALA B 236 -112.61 51.78
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A1276
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B1276
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A1277
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B1277
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B1278
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC6
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A1278
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC7
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A1279
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC8
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B1279
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC9
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A1280
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT B1280
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT B1281
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT B1282
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 144 B1283
DBREF 4BZW A 1 276 UNP F9US10 F9US10_LACPL 1 276
DBREF 4BZW B 1 276 UNP F9US10 F9US10_LACPL 1 276
SEQADV 4BZW HIS A 277 UNP F9US10 EXPRESSION TAG
SEQADV 4BZW HIS A 278 UNP F9US10 EXPRESSION TAG
SEQADV 4BZW HIS A 279 UNP F9US10 EXPRESSION TAG
SEQADV 4BZW HIS A 280 UNP F9US10 EXPRESSION TAG
SEQADV 4BZW HIS A 281 UNP F9US10 EXPRESSION TAG
SEQADV 4BZW HIS A 282 UNP F9US10 EXPRESSION TAG
SEQADV 4BZW HIS B 277 UNP F9US10 EXPRESSION TAG
SEQADV 4BZW HIS B 278 UNP F9US10 EXPRESSION TAG
SEQADV 4BZW HIS B 279 UNP F9US10 EXPRESSION TAG
SEQADV 4BZW HIS B 280 UNP F9US10 EXPRESSION TAG
SEQADV 4BZW HIS B 281 UNP F9US10 EXPRESSION TAG
SEQADV 4BZW HIS B 282 UNP F9US10 EXPRESSION TAG
SEQRES 1 A 282 MET GLN VAL GLU GLN ARG THR LEU ASN THR ALA ALA HIS
SEQRES 2 A 282 PRO PHE GLN ILE THR ALA TYR TRP LEU ASP GLN ILE SER
SEQRES 3 A 282 ASP PHE GLU THR ALA VAL ASP TYR PRO ILE MET ILE ILE
SEQRES 4 A 282 CYS PRO GLY GLY GLY PHE THR TYR HIS SER GLY ARG GLU
SEQRES 5 A 282 GLU ALA PRO ILE ALA THR ARG MET MET ALA ALA GLY MET
SEQRES 6 A 282 HIS THR VAL VAL LEU ASN TYR GLN LEU ILE VAL GLY ASP
SEQRES 7 A 282 GLN SER VAL TYR PRO TRP ALA LEU GLN GLN LEU GLY ALA
SEQRES 8 A 282 THR ILE ASP TRP ILE THR THR GLN ALA SER ALA HIS HIS
SEQRES 9 A 282 VAL ASP CYS GLN ARG ILE ILE LEU ALA GLY PHE SER ALA
SEQRES 10 A 282 GLY GLY HIS VAL VAL ALA THR TYR ASN GLY VAL ALA THR
SEQRES 11 A 282 GLN PRO GLU LEU ARG THR ARG TYR HIS LEU ASP HIS TYR
SEQRES 12 A 282 GLN GLY GLN HIS ALA ALA ILE ILE LEU GLY TYR PRO VAL
SEQRES 13 A 282 ILE ASP LEU THR ALA GLY PHE PRO THR THR SER ALA ALA
SEQRES 14 A 282 ARG ASN GLN ILE THR THR ASP ALA ARG LEU TRP ALA ALA
SEQRES 15 A 282 GLN ARG LEU VAL THR PRO ALA SER LYS PRO ALA PHE VAL
SEQRES 16 A 282 TRP GLN THR ALA THR ASP GLU SER VAL PRO PRO ILE ASN
SEQRES 17 A 282 SER LEU LYS TYR VAL GLN ALA MET LEU GLN HIS GLN VAL
SEQRES 18 A 282 ALA THR ALA TYR HIS LEU PHE GLY SER GLY ILE HIS GLY
SEQRES 19 A 282 LEU ALA LEU ALA ASN HIS VAL THR GLN LYS PRO GLY LYS
SEQRES 20 A 282 ASP LYS TYR LEU ASN ASP GLN ALA ALA ILE TRP PRO GLN
SEQRES 21 A 282 LEU ALA LEU ARG TRP LEU GLN GLU GLN GLY LEU LEU ALA
SEQRES 22 A 282 GLY ASN TYR HIS HIS HIS HIS HIS HIS
SEQRES 1 B 282 MET GLN VAL GLU GLN ARG THR LEU ASN THR ALA ALA HIS
SEQRES 2 B 282 PRO PHE GLN ILE THR ALA TYR TRP LEU ASP GLN ILE SER
SEQRES 3 B 282 ASP PHE GLU THR ALA VAL ASP TYR PRO ILE MET ILE ILE
SEQRES 4 B 282 CYS PRO GLY GLY GLY PHE THR TYR HIS SER GLY ARG GLU
SEQRES 5 B 282 GLU ALA PRO ILE ALA THR ARG MET MET ALA ALA GLY MET
SEQRES 6 B 282 HIS THR VAL VAL LEU ASN TYR GLN LEU ILE VAL GLY ASP
SEQRES 7 B 282 GLN SER VAL TYR PRO TRP ALA LEU GLN GLN LEU GLY ALA
SEQRES 8 B 282 THR ILE ASP TRP ILE THR THR GLN ALA SER ALA HIS HIS
SEQRES 9 B 282 VAL ASP CYS GLN ARG ILE ILE LEU ALA GLY PHE SER ALA
SEQRES 10 B 282 GLY GLY HIS VAL VAL ALA THR TYR ASN GLY VAL ALA THR
SEQRES 11 B 282 GLN PRO GLU LEU ARG THR ARG TYR HIS LEU ASP HIS TYR
SEQRES 12 B 282 GLN GLY GLN HIS ALA ALA ILE ILE LEU GLY TYR PRO VAL
SEQRES 13 B 282 ILE ASP LEU THR ALA GLY PHE PRO THR THR SER ALA ALA
SEQRES 14 B 282 ARG ASN GLN ILE THR THR ASP ALA ARG LEU TRP ALA ALA
SEQRES 15 B 282 GLN ARG LEU VAL THR PRO ALA SER LYS PRO ALA PHE VAL
SEQRES 16 B 282 TRP GLN THR ALA THR ASP GLU SER VAL PRO PRO ILE ASN
SEQRES 17 B 282 SER LEU LYS TYR VAL GLN ALA MET LEU GLN HIS GLN VAL
SEQRES 18 B 282 ALA THR ALA TYR HIS LEU PHE GLY SER GLY ILE HIS GLY
SEQRES 19 B 282 LEU ALA LEU ALA ASN HIS VAL THR GLN LYS PRO GLY LYS
SEQRES 20 B 282 ASP LYS TYR LEU ASN ASP GLN ALA ALA ILE TRP PRO GLN
SEQRES 21 B 282 LEU ALA LEU ARG TRP LEU GLN GLU GLN GLY LEU LEU ALA
SEQRES 22 B 282 GLY ASN TYR HIS HIS HIS HIS HIS HIS
HET SO4 A1276 5
HET SO4 B1276 5
HET SO4 A1277 5
HET SO4 B1277 5
HET SO4 B1278 5
HET SO4 A1278 5
HET SO4 A1279 5
HET SO4 B1279 5
HET SO4 A1280 5
HET ACT B1280 4
HET ACT B1281 4
HET ACT B1282 4
HET 144 B1283 8
HETNAM SO4 SULFATE ION
HETNAM 144 TRIS-HYDROXYMETHYL-METHYL-AMMONIUM
HETNAM ACT ACETATE ION
FORMUL 3 SO4 9(O4 S 2-)
FORMUL 4 144 C4 H12 N O3 1+
FORMUL 5 ACT 3(C2 H3 O2 1-)
FORMUL 6 HOH *503(H2 O)
HELIX 1 1 SER A 49 GLU A 52 5 4
HELIX 2 2 GLU A 53 ALA A 62 1 10
HELIX 3 3 PRO A 83 HIS A 104 1 22
HELIX 4 4 ALA A 117 ALA A 129 1 13
HELIX 5 5 GLN A 131 TYR A 138 1 8
HELIX 6 6 THR A 166 THR A 174 1 9
HELIX 7 7 ASP A 176 TRP A 180 5 5
HELIX 8 8 ALA A 182 VAL A 186 5 5
HELIX 9 9 PRO A 206 HIS A 219 1 14
HELIX 10 10 LYS A 247 LEU A 251 5 5
HELIX 11 11 GLN A 254 ALA A 256 5 3
HELIX 12 12 ILE A 257 GLN A 269 1 13
HELIX 13 13 SER B 49 GLU B 52 5 4
HELIX 14 14 GLU B 53 ALA B 62 1 10
HELIX 15 15 PRO B 83 GLN B 99 1 17
HELIX 16 16 GLN B 99 HIS B 104 1 6
HELIX 17 17 ALA B 117 ALA B 129 1 13
HELIX 18 18 GLN B 131 TYR B 138 1 8
HELIX 19 19 THR B 166 THR B 174 1 9
HELIX 20 20 ASP B 176 TRP B 180 5 5
HELIX 21 21 ALA B 182 VAL B 186 5 5
HELIX 22 22 PRO B 206 HIS B 219 1 14
HELIX 23 23 LYS B 247 LEU B 251 5 5
HELIX 24 24 GLN B 254 ALA B 256 5 3
HELIX 25 25 ILE B 257 GLN B 269 1 13
SHEET 1 AA16 GLN A 2 LEU A 8 0
SHEET 2 AA16 PHE A 15 TRP A 21 -1 O PHE A 15 N LEU A 8
SHEET 3 AA16 HIS A 66 LEU A 70 -1 O THR A 67 N TYR A 20
SHEET 4 AA16 TYR A 34 CYS A 40 1 O PRO A 35 N HIS A 66
SHEET 5 AA16 VAL A 105 PHE A 115 1 N ASP A 106 O TYR A 34
SHEET 6 AA16 ALA A 149 GLY A 153 1 O ALA A 149 N LEU A 112
SHEET 7 AA16 ALA A 193 THR A 198 1 O PHE A 194 N LEU A 152
SHEET 8 AA16 THR A 223 PHE A 228 1 O ALA A 224 N VAL A 195
SHEET 9 AA16 THR B 223 PHE B 228 -1 O TYR B 225 N LEU A 227
SHEET 10 AA16 ALA B 193 THR B 198 1 O ALA B 193 N ALA B 224
SHEET 11 AA16 ALA B 149 GLY B 153 1 O ILE B 150 N PHE B 194
SHEET 12 AA16 VAL B 105 PHE B 115 1 O LEU B 112 N ILE B 151
SHEET 13 AA16 TYR B 34 CYS B 40 1 O TYR B 34 N ASP B 106
SHEET 14 AA16 HIS B 66 LEU B 70 1 O HIS B 66 N MET B 37
SHEET 15 AA16 PHE B 15 TRP B 21 -1 O THR B 18 N VAL B 69
SHEET 16 AA16 GLN B 2 LEU B 8 -1 O GLN B 2 N TRP B 21
CISPEP 1 TYR A 82 PRO A 83 0 3.42
CISPEP 2 PHE A 163 PRO A 164 0 0.28
CISPEP 3 TYR B 82 PRO B 83 0 1.74
CISPEP 4 PHE B 163 PRO B 164 0 -4.57
SITE 1 AC1 8 GLY A 43 GLY A 44 SER A 116 ALA A 117
SITE 2 AC1 8 HIS A 233 HOH A2079 HOH A2150 HOH A2219
SITE 1 AC2 8 GLY B 42 GLY B 43 GLY B 44 SER B 116
SITE 2 AC2 8 ALA B 117 HIS B 233 HOH B2071 HOH B2186
SITE 1 AC3 4 LYS A 244 LYS A 247 LYS A 249 TYR A 250
SITE 1 AC4 6 ASP B 201 GLU B 202 SER B 203 ILE B 232
SITE 2 AC4 6 HIS B 233 HOH B2202
SITE 1 AC5 4 LYS B 244 LYS B 247 LYS B 249 TYR B 250
SITE 1 AC6 3 ARG A 109 ALA A 273 HOH A2265
SITE 1 AC7 6 SER A 167 ARG A 170 ASN A 171 HOH A2200
SITE 2 AC7 6 HOH A2267 ARG B 137
SITE 1 AC8 6 ARG A 137 SER B 167 ARG B 170 ASN B 171
SITE 2 AC8 6 TRP B 180 HOH B2231
SITE 1 AC9 3 GLN A 183 ARG A 184 LYS A 211
SITE 1 BC1 5 THR A 175 ARG B 137 ARG B 178 HOH B2232
SITE 2 BC1 5 HOH B2233
SITE 1 BC2 2 ARG B 109 HOH B2234
SITE 1 BC3 3 GLN B 183 ARG B 184 LYS B 211
SITE 1 BC4 6 GLN B 5 ARG B 6 GLU B 53 GLN B 99
SITE 2 BC4 6 HOH B2074 HOH B2075
CRYST1 141.655 141.655 165.742 90.00 90.00 120.00 P 63 2 2 24
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 0.007059 0.004076 0.000000 0.00000
SCALE2 0.000000 0.008151 0.000000 0.00000
SCALE3 0.000000 0.000000 0.006033 0.00000
TER 2167 TYR A 276
TER 4334 ASN B 275
MASTER 1004 0 13 25 16 0 20 6 4900 2 65 44
END |