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HEADER HYDROLASE 11-MAY-17 5NYV
TITLE CRYSTAL STRUCTURE DETERMINATION FROM PICOSECOND INFRARED LASER ABLATED
TITLE 2 PROTEIN CRYSTALS BY SERIAL SYNCHROTRON CRYSTALLOGRAPHY
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: FLUOROACETATE DEHALOGENASE;
COMPND 3 CHAIN: A, B;
COMPND 4 EC: 3.8.1.3;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS ATCC 17001;
SOURCE 3 ORGANISM_TAXID: 74570;
SOURCE 4 GENE: RPA1163;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS SSX; PIRL; SERIAL CRYSTALLOGRAPHY, FIXED TARGET, HYDROLASE
EXPDTA X-RAY DIFFRACTION
AUTHOR E.C.SCHULZ,J.KAUB,F.BUSSE,P.MEHRABI,H.MUELLER-WERKMEISER,E.F.PAI,
AUTHOR 2 W.D.ROBERTSON,R.J.D.MILLER
REVDAT 2 16-OCT-19 5NYV 1 REMARK
REVDAT 1 21-MAR-18 5NYV 0
JRNL AUTH E.C.SCHULZ,J.KAUB,F.BUSSE,P.MEHRABI,H.M.MULLER-WERKMEISTER,
JRNL AUTH 2 E.F.PAI,W.D.ROBERTSON,R.J.D.MILLER
JRNL TITL PROTEIN CRYSTALS IR LASER ABLATED FROM AQUEOUS SOLUTION AT
JRNL TITL 2 HIGH SPEED RETAIN THEIR DIFFRACTIVE PROPERTIES: APPLICATIONS
JRNL TITL 3 IN HIGH-SPEED SERIAL CRYSTALLOGRAPHY.
JRNL REF J.APPL.CRYSTALLOGR. V. 50 1773 2017
JRNL REFN ISSN 0021-8898
JRNL DOI 10.1107/S1600576717014479
REMARK 2
REMARK 2 RESOLUTION. 1.60 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : PHENIX (DEV_2666: ???)
REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VINCENT 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 : NULL
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.60
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 83.53
REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.370
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.7
REMARK 3 NUMBER OF REFLECTIONS : 74331
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 R VALUE (WORKING + TEST SET) : 0.193
REMARK 3 R VALUE (WORKING SET) : 0.193
REMARK 3 FREE R VALUE : 0.219
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 2.680
REMARK 3 FREE R VALUE TEST SET COUNT : 1995
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 83.6475 - 3.8561 1.00 5290 149 0.1335 0.1642
REMARK 3 2 3.8561 - 3.0607 1.00 5199 147 0.1422 0.1753
REMARK 3 3 3.0607 - 2.6737 1.00 5198 141 0.1605 0.1702
REMARK 3 4 2.6737 - 2.4293 1.00 5202 144 0.1654 0.1913
REMARK 3 5 2.4293 - 2.2551 1.00 5166 138 0.1723 0.2112
REMARK 3 6 2.2551 - 2.1222 1.00 5169 144 0.1929 0.2108
REMARK 3 7 2.1222 - 2.0159 1.00 5167 144 0.2298 0.2486
REMARK 3 8 2.0159 - 1.9281 1.00 5192 139 0.1849 0.2171
REMARK 3 9 1.9281 - 1.8539 1.00 5127 156 0.1891 0.2187
REMARK 3 10 1.8539 - 1.7899 1.00 5211 139 0.2117 0.2599
REMARK 3 11 1.7899 - 1.7339 1.00 5162 141 0.2314 0.2538
REMARK 3 12 1.7339 - 1.6844 1.00 5144 137 0.2530 0.2740
REMARK 3 13 1.6844 - 1.6400 1.00 5114 136 0.2917 0.3254
REMARK 3 14 1.6400 - 1.6000 0.96 4995 140 0.3249 0.3390
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : NULL
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) : 0.170
REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 20.080
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL
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 : 0.004 4877
REMARK 3 ANGLE : 0.833 6647
REMARK 3 CHIRALITY : 0.046 682
REMARK 3 PLANARITY : 0.005 872
REMARK 3 DIHEDRAL : 22.982 2871
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 4:13)
REMARK 3 ORIGIN FOR THE GROUP (A): 20.0512 -79.3858 147.4798
REMARK 3 T TENSOR
REMARK 3 T11: 0.1362 T22: 0.1141
REMARK 3 T33: 0.0929 T12: 0.0071
REMARK 3 T13: -0.0075 T23: 0.0709
REMARK 3 L TENSOR
REMARK 3 L11: 0.4349 L22: 1.2923
REMARK 3 L33: 0.8174 L12: -0.1900
REMARK 3 L13: -0.5956 L23: 0.2152
REMARK 3 S TENSOR
REMARK 3 S11: 0.0106 S12: -0.0081 S13: -0.0078
REMARK 3 S21: 0.0519 S22: 0.0110 S23: -0.0032
REMARK 3 S31: 0.0730 S32: -0.0292 S33: -0.0245
REMARK 3 TLS GROUP : 2
REMARK 3 SELECTION: (CHAIN A AND RESID 14:23)
REMARK 3 ORIGIN FOR THE GROUP (A): 6.0627 -68.7352 144.2735
REMARK 3 T TENSOR
REMARK 3 T11: 0.0436 T22: 0.1371
REMARK 3 T33: 0.0806 T12: -0.0119
REMARK 3 T13: 0.0238 T23: -0.0043
REMARK 3 L TENSOR
REMARK 3 L11: 2.5841 L22: 2.4966
REMARK 3 L33: 1.8544 L12: -1.0858
REMARK 3 L13: 0.1580 L23: -0.9344
REMARK 3 S TENSOR
REMARK 3 S11: -0.0271 S12: -0.0907 S13: -0.1830
REMARK 3 S21: 0.0498 S22: 0.0231 S23: 0.1252
REMARK 3 S31: 0.0887 S32: -0.0172 S33: -0.0110
REMARK 3 TLS GROUP : 3
REMARK 3 SELECTION: (CHAIN A AND RESID 24:48)
REMARK 3 ORIGIN FOR THE GROUP (A): 20.7876 -69.5734 144.2761
REMARK 3 T TENSOR
REMARK 3 T11: 0.0319 T22: 0.0445
REMARK 3 T33: 0.0229 T12: 0.0095
REMARK 3 T13: -0.0102 T23: 0.0278
REMARK 3 L TENSOR
REMARK 3 L11: 0.1048 L22: 0.2618
REMARK 3 L33: 0.1505 L12: 0.0061
REMARK 3 L13: -0.0143 L23: 0.0741
REMARK 3 S TENSOR
REMARK 3 S11: 0.0119 S12: -0.0552 S13: -0.0274
REMARK 3 S21: 0.0709 S22: 0.0129 S23: -0.0253
REMARK 3 S31: 0.0571 S32: 0.0035 S33: 0.0215
REMARK 3 TLS GROUP : 4
REMARK 3 SELECTION: (CHAIN A AND RESID 49:59)
REMARK 3 ORIGIN FOR THE GROUP (A): 27.8058 -69.7270 152.5756
REMARK 3 T TENSOR
REMARK 3 T11: 0.1187 T22: 0.1591
REMARK 3 T33: 0.0636 T12: 0.0104
REMARK 3 T13: -0.0482 T23: 0.0127
REMARK 3 L TENSOR
REMARK 3 L11: 1.2785 L22: 1.6872
REMARK 3 L33: 2.9473 L12: -0.9596
REMARK 3 L13: -0.5943 L23: 0.8415
REMARK 3 S TENSOR
REMARK 3 S11: -0.0010 S12: -0.0521 S13: 0.0183
REMARK 3 S21: 0.0984 S22: 0.0433 S23: -0.1489
REMARK 3 S31: 0.0541 S32: 0.2192 S33: -0.0382
REMARK 3 TLS GROUP : 5
REMARK 3 SELECTION: (CHAIN A AND RESID 60:74)
REMARK 3 ORIGIN FOR THE GROUP (A): 12.8802 -69.7153 139.2634
REMARK 3 T TENSOR
REMARK 3 T11: 0.0107 T22: 0.0364
REMARK 3 T33: 0.0263 T12: 0.0035
REMARK 3 T13: 0.0109 T23: 0.0135
REMARK 3 L TENSOR
REMARK 3 L11: 1.1680 L22: 0.3257
REMARK 3 L33: 1.1632 L12: 0.2686
REMARK 3 L13: 0.7842 L23: 0.3027
REMARK 3 S TENSOR
REMARK 3 S11: 0.0098 S12: -0.0560 S13: -0.0754
REMARK 3 S21: 0.0180 S22: -0.0106 S23: 0.0082
REMARK 3 S31: 0.0544 S32: -0.0428 S33: -0.0238
REMARK 3 TLS GROUP : 6
REMARK 3 SELECTION: (CHAIN A AND RESID 75:81)
REMARK 3 ORIGIN FOR THE GROUP (A): 4.7616 -58.9836 126.7137
REMARK 3 T TENSOR
REMARK 3 T11: 0.0494 T22: 0.0943
REMARK 3 T33: 0.0961 T12: 0.0294
REMARK 3 T13: -0.0318 T23: 0.0074
REMARK 3 L TENSOR
REMARK 3 L11: 2.8213 L22: 2.2935
REMARK 3 L33: 4.1179 L12: -0.5395
REMARK 3 L13: -0.2652 L23: -0.9638
REMARK 3 S TENSOR
REMARK 3 S11: -0.0039 S12: 0.1618 S13: 0.1239
REMARK 3 S21: -0.2136 S22: 0.0389 S23: 0.3266
REMARK 3 S31: -0.0735 S32: -0.3134 S33: -0.0258
REMARK 3 TLS GROUP : 7
REMARK 3 SELECTION: (CHAIN A AND RESID 82:103)
REMARK 3 ORIGIN FOR THE GROUP (A): 10.4449 -59.2037 143.8299
REMARK 3 T TENSOR
REMARK 3 T11: 0.0366 T22: 0.0830
REMARK 3 T33: 0.0395 T12: 0.0206
REMARK 3 T13: 0.0170 T23: -0.0054
REMARK 3 L TENSOR
REMARK 3 L11: 0.0392 L22: 0.0434
REMARK 3 L33: 0.6615 L12: -0.0255
REMARK 3 L13: 0.0320 L23: -0.0169
REMARK 3 S TENSOR
REMARK 3 S11: -0.0062 S12: -0.0851 S13: 0.0071
REMARK 3 S21: 0.0592 S22: 0.0134 S23: 0.0447
REMARK 3 S31: -0.0118 S32: -0.0676 S33: 0.0129
REMARK 3 TLS GROUP : 8
REMARK 3 SELECTION: (CHAIN A AND RESID 104:144)
REMARK 3 ORIGIN FOR THE GROUP (A): 22.4369 -54.9576 137.6741
REMARK 3 T TENSOR
REMARK 3 T11: 0.0108 T22: 0.0075
REMARK 3 T33: 0.0221 T12: -0.0010
REMARK 3 T13: 0.0052 T23: -0.0089
REMARK 3 L TENSOR
REMARK 3 L11: 0.3110 L22: 0.3857
REMARK 3 L33: 0.6000 L12: -0.0985
REMARK 3 L13: 0.0052 L23: -0.0010
REMARK 3 S TENSOR
REMARK 3 S11: 0.0008 S12: -0.0301 S13: 0.0578
REMARK 3 S21: 0.0200 S22: 0.0075 S23: -0.0091
REMARK 3 S31: -0.0628 S32: 0.0066 S33: -0.0154
REMARK 3 TLS GROUP : 9
REMARK 3 SELECTION: (CHAIN A AND RESID 145:152)
REMARK 3 ORIGIN FOR THE GROUP (A): 30.9357 -56.8492 118.7645
REMARK 3 T TENSOR
REMARK 3 T11: 0.0728 T22: 0.1038
REMARK 3 T33: 0.0672 T12: -0.0445
REMARK 3 T13: 0.0224 T23: -0.0358
REMARK 3 L TENSOR
REMARK 3 L11: 1.4081 L22: 2.9932
REMARK 3 L33: 4.7509 L12: 0.9340
REMARK 3 L13: -0.7995 L23: 0.2091
REMARK 3 S TENSOR
REMARK 3 S11: 0.0401 S12: -0.0543 S13: 0.0716
REMARK 3 S21: 0.0620 S22: -0.0382 S23: 0.0662
REMARK 3 S31: -0.1183 S32: -0.0471 S33: 0.0114
REMARK 3 TLS GROUP : 10
REMARK 3 SELECTION: (CHAIN A AND RESID 153:169)
REMARK 3 ORIGIN FOR THE GROUP (A): 17.8880 -64.9310 118.6044
REMARK 3 T TENSOR
REMARK 3 T11: 0.0230 T22: 0.0024
REMARK 3 T33: 0.0303 T12: -0.0054
REMARK 3 T13: -0.0064 T23: -0.0033
REMARK 3 L TENSOR
REMARK 3 L11: 0.3012 L22: 0.4064
REMARK 3 L33: 0.1780 L12: 0.1293
REMARK 3 L13: 0.0452 L23: 0.0484
REMARK 3 S TENSOR
REMARK 3 S11: -0.0035 S12: 0.0127 S13: -0.0201
REMARK 3 S21: -0.0250 S22: 0.0117 S23: 0.0153
REMARK 3 S31: 0.0127 S32: -0.0057 S33: 0.0138
REMARK 3 TLS GROUP : 11
REMARK 3 SELECTION: (CHAIN A AND RESID 170:182)
REMARK 3 ORIGIN FOR THE GROUP (A): 22.3247 -76.3342 122.5320
REMARK 3 T TENSOR
REMARK 3 T11: 0.0681 T22: 0.0310
REMARK 3 T33: 0.0583 T12: -0.0000
REMARK 3 T13: 0.0004 T23: 0.0053
REMARK 3 L TENSOR
REMARK 3 L11: 2.9964 L22: 0.4372
REMARK 3 L33: 2.1694 L12: 0.2285
REMARK 3 L13: 2.1899 L23: 0.3727
REMARK 3 S TENSOR
REMARK 3 S11: 0.0204 S12: 0.0210 S13: -0.0779
REMARK 3 S21: -0.0147 S22: 0.0148 S23: -0.0316
REMARK 3 S31: 0.0650 S32: 0.0320 S33: -0.0261
REMARK 3 TLS GROUP : 12
REMARK 3 SELECTION: (CHAIN A AND RESID 183:199)
REMARK 3 ORIGIN FOR THE GROUP (A): 31.9134 -76.0892 132.1385
REMARK 3 T TENSOR
REMARK 3 T11: 0.0699 T22: 0.0740
REMARK 3 T33: 0.1301 T12: 0.0465
REMARK 3 T13: -0.0197 T23: -0.0071
REMARK 3 L TENSOR
REMARK 3 L11: 0.8368 L22: 1.4755
REMARK 3 L33: 1.0858 L12: -0.1795
REMARK 3 L13: -0.4084 L23: -0.7627
REMARK 3 S TENSOR
REMARK 3 S11: 0.0063 S12: -0.0268 S13: 0.0023
REMARK 3 S21: -0.0158 S22: -0.0319 S23: -0.1159
REMARK 3 S31: 0.0214 S32: 0.0767 S33: 0.0558
REMARK 3 TLS GROUP : 13
REMARK 3 SELECTION: (CHAIN A AND RESID 200:211)
REMARK 3 ORIGIN FOR THE GROUP (A): 15.4074 -77.3711 130.2857
REMARK 3 T TENSOR
REMARK 3 T11: 0.0499 T22: 0.0082
REMARK 3 T33: 0.0542 T12: -0.0124
REMARK 3 T13: -0.0069 T23: 0.0028
REMARK 3 L TENSOR
REMARK 3 L11: 0.4384 L22: 0.4173
REMARK 3 L33: 0.3720 L12: 0.2310
REMARK 3 L13: 0.2019 L23: 0.0909
REMARK 3 S TENSOR
REMARK 3 S11: 0.0256 S12: -0.0053 S13: -0.0788
REMARK 3 S21: -0.0135 S22: 0.0016 S23: 0.0144
REMARK 3 S31: 0.0589 S32: -0.0059 S33: -0.0230
REMARK 3 TLS GROUP : 14
REMARK 3 SELECTION: (CHAIN A AND RESID 212:233)
REMARK 3 ORIGIN FOR THE GROUP (A): 15.0092 -57.0033 126.9897
REMARK 3 T TENSOR
REMARK 3 T11: 0.0327 T22: -0.0129
REMARK 3 T33: 0.0391 T12: 0.0225
REMARK 3 T13: -0.0101 T23: -0.0071
REMARK 3 L TENSOR
REMARK 3 L11: 0.1420 L22: 0.5320
REMARK 3 L33: 0.1406 L12: 0.1545
REMARK 3 L13: 0.0681 L23: 0.1479
REMARK 3 S TENSOR
REMARK 3 S11: -0.0184 S12: -0.0125 S13: 0.0290
REMARK 3 S21: 0.0034 S22: -0.0016 S23: 0.0135
REMARK 3 S31: -0.0337 S32: -0.0083 S33: -0.0119
REMARK 3 TLS GROUP : 15
REMARK 3 SELECTION: (CHAIN A AND RESID 234:244)
REMARK 3 ORIGIN FOR THE GROUP (A): 23.2711 -44.8029 139.9635
REMARK 3 T TENSOR
REMARK 3 T11: 0.1017 T22: 0.0280
REMARK 3 T33: 0.0906 T12: 0.0090
REMARK 3 T13: -0.0164 T23: -0.0134
REMARK 3 L TENSOR
REMARK 3 L11: 0.4623 L22: 1.1224
REMARK 3 L33: 2.4528 L12: -0.7201
REMARK 3 L13: 1.0635 L23: -1.6586
REMARK 3 S TENSOR
REMARK 3 S11: -0.0270 S12: -0.0017 S13: 0.0358
REMARK 3 S21: 0.0234 S22: -0.0040 S23: -0.0254
REMARK 3 S31: -0.0532 S32: 0.0046 S33: 0.0203
REMARK 3 TLS GROUP : 16
REMARK 3 SELECTION: (CHAIN A AND RESID 245:256)
REMARK 3 ORIGIN FOR THE GROUP (A): 34.9906 -59.2588 134.2610
REMARK 3 T TENSOR
REMARK 3 T11: 0.0297 T22: 0.1003
REMARK 3 T33: 0.1074 T12: 0.0062
REMARK 3 T13: 0.0076 T23: -0.0283
REMARK 3 L TENSOR
REMARK 3 L11: 1.3297 L22: 0.4463
REMARK 3 L33: 0.0032 L12: -0.4822
REMARK 3 L13: -0.0540 L23: 0.0050
REMARK 3 S TENSOR
REMARK 3 S11: 0.0184 S12: 0.1161 S13: 0.0017
REMARK 3 S21: -0.0376 S22: -0.0153 S23: -0.0615
REMARK 3 S31: 0.0122 S32: 0.0754 S33: -0.0069
REMARK 3 TLS GROUP : 17
REMARK 3 SELECTION: (CHAIN A AND RESID 257:264)
REMARK 3 ORIGIN FOR THE GROUP (A): 33.8955 -50.6748 134.0885
REMARK 3 T TENSOR
REMARK 3 T11: 0.0895 T22: 0.1258
REMARK 3 T33: 0.1436 T12: -0.0411
REMARK 3 T13: -0.0041 T23: -0.0411
REMARK 3 L TENSOR
REMARK 3 L11: 2.0314 L22: 1.2040
REMARK 3 L33: 1.7196 L12: -0.5657
REMARK 3 L13: -0.8239 L23: -0.1652
REMARK 3 S TENSOR
REMARK 3 S11: -0.0053 S12: 0.1027 S13: 0.0018
REMARK 3 S21: -0.1294 S22: 0.0201 S23: -0.2205
REMARK 3 S31: -0.0698 S32: 0.2043 S33: -0.0187
REMARK 3 TLS GROUP : 18
REMARK 3 SELECTION: (CHAIN A AND RESID 265:280)
REMARK 3 ORIGIN FOR THE GROUP (A): 33.2804 -53.9882 139.2624
REMARK 3 T TENSOR
REMARK 3 T11: 0.0346 T22: 0.0941
REMARK 3 T33: 0.1141 T12: -0.0064
REMARK 3 T13: -0.0059 T23: -0.0374
REMARK 3 L TENSOR
REMARK 3 L11: 0.5253 L22: 1.1541
REMARK 3 L33: 0.3150 L12: -0.5432
REMARK 3 L13: 0.0689 L23: 0.3183
REMARK 3 S TENSOR
REMARK 3 S11: -0.0313 S12: -0.0697 S13: 0.1044
REMARK 3 S21: 0.0693 S22: 0.0178 S23: -0.1439
REMARK 3 S31: -0.0183 S32: 0.0416 S33: -0.0093
REMARK 3 TLS GROUP : 19
REMARK 3 SELECTION: (CHAIN A AND RESID 281:291)
REMARK 3 ORIGIN FOR THE GROUP (A): 33.8780 -69.4975 140.8477
REMARK 3 T TENSOR
REMARK 3 T11: 0.0515 T22: 0.1092
REMARK 3 T33: 0.1258 T12: 0.0399
REMARK 3 T13: -0.0331 T23: 0.0009
REMARK 3 L TENSOR
REMARK 3 L11: 0.5104 L22: 0.6435
REMARK 3 L33: 0.8932 L12: 0.1472
REMARK 3 L13: -0.0509 L23: 0.7045
REMARK 3 S TENSOR
REMARK 3 S11: -0.0071 S12: -0.0537 S13: -0.0247
REMARK 3 S21: 0.0550 S22: 0.0055 S23: -0.0933
REMARK 3 S31: 0.0375 S32: 0.0895 S33: 0.0005
REMARK 3 TLS GROUP : 20
REMARK 3 SELECTION: (CHAIN A AND RESID 292:299)
REMARK 3 ORIGIN FOR THE GROUP (A): 32.1090 -60.7942 151.3058
REMARK 3 T TENSOR
REMARK 3 T11: 0.1129 T22: 0.1566
REMARK 3 T33: 0.0738 T12: 0.0002
REMARK 3 T13: -0.0526 T23: -0.0175
REMARK 3 L TENSOR
REMARK 3 L11: 1.4123 L22: 2.6824
REMARK 3 L33: 4.4213 L12: 0.6881
REMARK 3 L13: 0.0938 L23: 0.4908
REMARK 3 S TENSOR
REMARK 3 S11: -0.0082 S12: -0.0868 S13: -0.0314
REMARK 3 S21: 0.1164 S22: 0.0261 S23: -0.1387
REMARK 3 S31: 0.1058 S32: 0.1729 S33: -0.0183
REMARK 3 TLS GROUP : 21
REMARK 3 SELECTION: (CHAIN B AND RESID 2:13)
REMARK 3 ORIGIN FOR THE GROUP (A): 14.3864 -72.8606 83.1074
REMARK 3 T TENSOR
REMARK 3 T11: 0.1838 T22: 0.2216
REMARK 3 T33: 0.1153 T12: -0.0333
REMARK 3 T13: -0.0341 T23: -0.0730
REMARK 3 L TENSOR
REMARK 3 L11: 3.0919 L22: 0.3857
REMARK 3 L33: 4.9276 L12: -0.5559
REMARK 3 L13: -0.3273 L23: -0.0408
REMARK 3 S TENSOR
REMARK 3 S11: -0.0614 S12: -0.1164 S13: -0.1668
REMARK 3 S21: -0.0520 S22: 0.0296 S23: 0.0807
REMARK 3 S31: 0.3132 S32: -0.2839 S33: 0.0277
REMARK 3 TLS GROUP : 22
REMARK 3 SELECTION: (CHAIN B AND RESID 14:22)
REMARK 3 ORIGIN FOR THE GROUP (A): 32.5859 -74.5190 85.1754
REMARK 3 T TENSOR
REMARK 3 T11: 0.1766 T22: 0.1332
REMARK 3 T33: 0.1138 T12: 0.0188
REMARK 3 T13: 0.0577 T23: -0.0319
REMARK 3 L TENSOR
REMARK 3 L11: 5.0173 L22: 2.7789
REMARK 3 L33: 3.4525 L12: 0.6517
REMARK 3 L13: 2.1025 L23: -0.0832
REMARK 3 S TENSOR
REMARK 3 S11: 0.0428 S12: 0.1028 S13: -0.1385
REMARK 3 S21: -0.0905 S22: -0.0156 S23: 0.0645
REMARK 3 S31: 0.1414 S32: -0.0624 S33: -0.0316
REMARK 3 TLS GROUP : 23
REMARK 3 SELECTION: (CHAIN B AND RESID 23:48)
REMARK 3 ORIGIN FOR THE GROUP (A): 21.8386 -64.6481 86.6303
REMARK 3 T TENSOR
REMARK 3 T11: 0.0712 T22: 0.1371
REMARK 3 T33: 0.0329 T12: -0.0374
REMARK 3 T13: 0.0039 T23: -0.0167
REMARK 3 L TENSOR
REMARK 3 L11: 0.1184 L22: 0.2427
REMARK 3 L33: 0.1488 L12: -0.0106
REMARK 3 L13: -0.0983 L23: -0.0322
REMARK 3 S TENSOR
REMARK 3 S11: -0.0069 S12: 0.0806 S13: -0.0079
REMARK 3 S21: -0.0817 S22: -0.0016 S23: 0.0140
REMARK 3 S31: 0.0201 S32: -0.0389 S33: 0.0030
REMARK 3 TLS GROUP : 24
REMARK 3 SELECTION: (CHAIN B AND RESID 49:60)
REMARK 3 ORIGIN FOR THE GROUP (A): 17.2945 -58.3096 79.1136
REMARK 3 T TENSOR
REMARK 3 T11: 0.1244 T22: 0.1692
REMARK 3 T33: 0.0386 T12: -0.0008
REMARK 3 T13: -0.0091 T23: 0.0195
REMARK 3 L TENSOR
REMARK 3 L11: 1.8993 L22: 1.1018
REMARK 3 L33: 3.4467 L12: 0.7167
REMARK 3 L13: -1.3056 L23: -0.5381
REMARK 3 S TENSOR
REMARK 3 S11: 0.0184 S12: 0.1223 S13: 0.1335
REMARK 3 S21: 0.0297 S22: 0.0471 S23: 0.1035
REMARK 3 S31: -0.1760 S32: -0.2429 S33: -0.0665
REMARK 3 TLS GROUP : 25
REMARK 3 SELECTION: (CHAIN B AND RESID 61:74)
REMARK 3 ORIGIN FOR THE GROUP (A): 27.0634 -71.3965 91.5670
REMARK 3 T TENSOR
REMARK 3 T11: 0.0993 T22: 0.0795
REMARK 3 T33: 0.0506 T12: -0.0339
REMARK 3 T13: 0.0158 T23: -0.0338
REMARK 3 L TENSOR
REMARK 3 L11: 0.2125 L22: 0.7841
REMARK 3 L33: 1.1881 L12: -0.2771
REMARK 3 L13: 0.2388 L23: -0.2921
REMARK 3 S TENSOR
REMARK 3 S11: 0.0174 S12: 0.0332 S13: -0.0413
REMARK 3 S21: -0.0218 S22: -0.0154 S23: 0.0386
REMARK 3 S31: 0.0897 S32: -0.0232 S33: -0.0154
REMARK 3 TLS GROUP : 26
REMARK 3 SELECTION: (CHAIN B AND RESID 75:79)
REMARK 3 ORIGIN FOR THE GROUP (A): 40.2798 -72.6902 103.9900
REMARK 3 T TENSOR
REMARK 3 T11: 0.1386 T22: 0.1327
REMARK 3 T33: 0.1378 T12: 0.0233
REMARK 3 T13: 0.0168 T23: 0.0142
REMARK 3 L TENSOR
REMARK 3 L11: 4.7208 L22: 6.1708
REMARK 3 L33: 9.2225 L12: 1.5023
REMARK 3 L13: 2.7214 L23: 4.3221
REMARK 3 S TENSOR
REMARK 3 S11: 0.0634 S12: 0.0058 S13: -0.2457
REMARK 3 S21: 0.2648 S22: 0.1391 S23: -0.5065
REMARK 3 S31: 0.2325 S32: 0.3183 S33: -0.2008
REMARK 3 TLS GROUP : 27
REMARK 3 SELECTION: (CHAIN B AND RESID 80:103)
REMARK 3 ORIGIN FOR THE GROUP (A): 36.2268 -64.7971 89.0288
REMARK 3 T TENSOR
REMARK 3 T11: 0.0795 T22: 0.0987
REMARK 3 T33: 0.0330 T12: -0.0063
REMARK 3 T13: 0.0217 T23: -0.0148
REMARK 3 L TENSOR
REMARK 3 L11: 0.1673 L22: 0.1327
REMARK 3 L33: 1.4613 L12: -0.0142
REMARK 3 L13: 0.1582 L23: -0.1298
REMARK 3 S TENSOR
REMARK 3 S11: 0.0210 S12: 0.0646 S13: 0.0043
REMARK 3 S21: -0.0556 S22: -0.0106 S23: -0.0143
REMARK 3 S31: 0.0616 S32: 0.0374 S33: -0.0003
REMARK 3 TLS GROUP : 28
REMARK 3 SELECTION: (CHAIN B AND RESID 104:139)
REMARK 3 ORIGIN FOR THE GROUP (A): 30.6216 -54.8695 92.7885
REMARK 3 T TENSOR
REMARK 3 T11: 0.0602 T22: 0.0712
REMARK 3 T33: 0.0258 T12: -0.0293
REMARK 3 T13: 0.0115 T23: -0.0094
REMARK 3 L TENSOR
REMARK 3 L11: 0.4911 L22: 0.2681
REMARK 3 L33: 0.6218 L12: -0.0297
REMARK 3 L13: -0.0568 L23: 0.0049
REMARK 3 S TENSOR
REMARK 3 S11: 0.0119 S12: 0.0619 S13: 0.0382
REMARK 3 S21: -0.0314 S22: -0.0060 S23: -0.0235
REMARK 3 S31: -0.0531 S32: 0.0228 S33: -0.0118
REMARK 3 TLS GROUP : 29
REMARK 3 SELECTION: (CHAIN B AND RESID 140:145)
REMARK 3 ORIGIN FOR THE GROUP (A): 29.3333 -51.0797 109.2537
REMARK 3 T TENSOR
REMARK 3 T11: 0.1328 T22: 0.0677
REMARK 3 T33: 0.0783 T12: 0.0045
REMARK 3 T13: -0.0019 T23: -0.0356
REMARK 3 L TENSOR
REMARK 3 L11: 1.7000 L22: 2.5963
REMARK 3 L33: 2.7359 L12: -0.0397
REMARK 3 L13: 0.2216 L23: 0.1457
REMARK 3 S TENSOR
REMARK 3 S11: 0.0030 S12: -0.0456 S13: 0.1908
REMARK 3 S21: 0.0478 S22: 0.0050 S23: 0.0769
REMARK 3 S31: -0.2166 S32: -0.0579 S33: 0.0028
REMARK 3 TLS GROUP : 30
REMARK 3 SELECTION: (CHAIN B AND RESID 146:154)
REMARK 3 ORIGIN FOR THE GROUP (A): 20.8718 -54.5480 113.8669
REMARK 3 T TENSOR
REMARK 3 T11: 0.1131 T22: 0.0334
REMARK 3 T33: 0.0506 T12: 0.0006
REMARK 3 T13: 0.0185 T23: 0.0036
REMARK 3 L TENSOR
REMARK 3 L11: 0.7954 L22: 3.2640
REMARK 3 L33: 1.5309 L12: 0.5075
REMARK 3 L13: -0.0339 L23: 1.5845
REMARK 3 S TENSOR
REMARK 3 S11: -0.0214 S12: 0.0703 S13: 0.0950
REMARK 3 S21: -0.1621 S22: 0.0122 S23: 0.0762
REMARK 3 S31: -0.1111 S32: -0.0501 S33: 0.0181
REMARK 3 TLS GROUP : 31
REMARK 3 SELECTION: (CHAIN B AND RESID 155:170)
REMARK 3 ORIGIN FOR THE GROUP (A): 26.1715 -69.1050 112.1445
REMARK 3 T TENSOR
REMARK 3 T11: 0.0600 T22: 0.0414
REMARK 3 T33: 0.0347 T12: 0.0070
REMARK 3 T13: 0.0053 T23: -0.0010
REMARK 3 L TENSOR
REMARK 3 L11: 0.4889 L22: 1.0220
REMARK 3 L33: 0.3709 L12: -0.0442
REMARK 3 L13: 0.1232 L23: 0.0013
REMARK 3 S TENSOR
REMARK 3 S11: -0.0031 S12: -0.0375 S13: -0.0762
REMARK 3 S21: 0.0534 S22: 0.0304 S23: 0.0259
REMARK 3 S31: 0.0638 S32: -0.0035 S33: -0.0109
REMARK 3 TLS GROUP : 32
REMARK 3 SELECTION: (CHAIN B AND RESID 171:183)
REMARK 3 ORIGIN FOR THE GROUP (A): 13.5909 -70.2276 106.6352
REMARK 3 T TENSOR
REMARK 3 T11: 0.0809 T22: 0.0892
REMARK 3 T33: 0.0669 T12: -0.0358
REMARK 3 T13: 0.0038 T23: 0.0253
REMARK 3 L TENSOR
REMARK 3 L11: 2.1239 L22: 3.4221
REMARK 3 L33: 2.4841 L12: -1.3366
REMARK 3 L13: 0.8410 L23: -1.9268
REMARK 3 S TENSOR
REMARK 3 S11: -0.0012 S12: -0.0424 S13: -0.0954
REMARK 3 S21: 0.0363 S22: 0.0221 S23: 0.0861
REMARK 3 S31: 0.0736 S32: -0.0531 S33: -0.0234
REMARK 3 TLS GROUP : 33
REMARK 3 SELECTION: (CHAIN B AND RESID 184:202)
REMARK 3 ORIGIN FOR THE GROUP (A): 9.3793 -64.8339 97.6751
REMARK 3 T TENSOR
REMARK 3 T11: 0.0636 T22: 0.1186
REMARK 3 T33: 0.0591 T12: -0.0249
REMARK 3 T13: -0.0151 T23: 0.0028
REMARK 3 L TENSOR
REMARK 3 L11: 1.5997 L22: 1.8323
REMARK 3 L33: 2.0597 L12: -0.3311
REMARK 3 L13: -0.1897 L23: 1.2033
REMARK 3 S TENSOR
REMARK 3 S11: 0.0298 S12: 0.0084 S13: 0.0075
REMARK 3 S21: -0.0284 S22: -0.0096 S23: 0.0442
REMARK 3 S31: -0.0530 S32: -0.0872 S33: 0.0074
REMARK 3 TLS GROUP : 34
REMARK 3 SELECTION: (CHAIN B AND RESID 203:212)
REMARK 3 ORIGIN FOR THE GROUP (A): 20.8222 -76.7000 100.8808
REMARK 3 T TENSOR
REMARK 3 T11: 0.1317 T22: 0.0638
REMARK 3 T33: 0.0889 T12: -0.0479
REMARK 3 T13: 0.0258 T23: -0.0287
REMARK 3 L TENSOR
REMARK 3 L11: 0.6631 L22: 1.8474
REMARK 3 L33: 2.3783 L12: 0.0426
REMARK 3 L13: 0.3881 L23: 0.1798
REMARK 3 S TENSOR
REMARK 3 S11: 0.0518 S12: 0.0162 S13: -0.1782
REMARK 3 S21: -0.0295 S22: -0.0126 S23: 0.0655
REMARK 3 S31: 0.1534 S32: -0.0508 S33: -0.0242
REMARK 3 TLS GROUP : 35
REMARK 3 SELECTION: (CHAIN B AND RESID 213:237)
REMARK 3 ORIGIN FOR THE GROUP (A): 35.5323 -59.8400 104.5931
REMARK 3 T TENSOR
REMARK 3 T11: 0.0581 T22: 0.0603
REMARK 3 T33: 0.0441 T12: -0.0334
REMARK 3 T13: 0.0002 T23: -0.0325
REMARK 3 L TENSOR
REMARK 3 L11: 0.4414 L22: 0.7155
REMARK 3 L33: 0.4519 L12: 0.3067
REMARK 3 L13: -0.0998 L23: -0.2397
REMARK 3 S TENSOR
REMARK 3 S11: -0.0074 S12: -0.0224 S13: 0.0377
REMARK 3 S21: 0.0437 S22: -0.0082 S23: -0.0293
REMARK 3 S31: -0.0658 S32: 0.0397 S33: -0.0058
REMARK 3 TLS GROUP : 36
REMARK 3 SELECTION: (CHAIN B AND RESID 238:253)
REMARK 3 ORIGIN FOR THE GROUP (A): 26.1402 -47.7994 94.2927
REMARK 3 T TENSOR
REMARK 3 T11: 0.1367 T22: 0.0922
REMARK 3 T33: 0.1087 T12: -0.0046
REMARK 3 T13: 0.0344 T23: 0.0173
REMARK 3 L TENSOR
REMARK 3 L11: 1.7248 L22: 0.6196
REMARK 3 L33: 0.6910 L12: -0.0627
REMARK 3 L13: -0.3076 L23: -0.0257
REMARK 3 S TENSOR
REMARK 3 S11: 0.0124 S12: -0.0758 S13: 0.0224
REMARK 3 S21: 0.0462 S22: -0.0248 S23: -0.0122
REMARK 3 S31: -0.0393 S32: 0.0248 S33: 0.0074
REMARK 3 TLS GROUP : 37
REMARK 3 SELECTION: (CHAIN B AND RESID 254:260)
REMARK 3 ORIGIN FOR THE GROUP (A): 20.9039 -46.4609 104.1629
REMARK 3 T TENSOR
REMARK 3 T11: 0.2654 T22: 0.2661
REMARK 3 T33: 0.2614 T12: -0.0011
REMARK 3 T13: 0.0175 T23: 0.0101
REMARK 3 L TENSOR
REMARK 3 L11: 0.8792 L22: 1.5668
REMARK 3 L33: 1.0265 L12: 0.2956
REMARK 3 L13: 0.7738 L23: 0.9388
REMARK 3 S TENSOR
REMARK 3 S11: 0.0574 S12: -0.3274 S13: -0.0869
REMARK 3 S21: 0.3193 S22: -0.0532 S23: 0.0718
REMARK 3 S31: 0.0537 S32: -0.0517 S33: -0.0052
REMARK 3 TLS GROUP : 38
REMARK 3 SELECTION: (CHAIN B AND RESID 261:276)
REMARK 3 ORIGIN FOR THE GROUP (A): 26.9374 -43.4739 95.1467
REMARK 3 T TENSOR
REMARK 3 T11: 0.1702 T22: 0.1130
REMARK 3 T33: 0.1514 T12: -0.0461
REMARK 3 T13: 0.0416 T23: 0.0272
REMARK 3 L TENSOR
REMARK 3 L11: 2.0554 L22: 0.2976
REMARK 3 L33: 0.2317 L12: 0.1600
REMARK 3 L13: 0.0679 L23: -0.1196
REMARK 3 S TENSOR
REMARK 3 S11: 0.0019 S12: -0.0005 S13: 0.2468
REMARK 3 S21: 0.0138 S22: 0.0213 S23: 0.0472
REMARK 3 S31: -0.1469 S32: -0.0547 S33: -0.0036
REMARK 3 TLS GROUP : 39
REMARK 3 SELECTION: (CHAIN B AND RESID 277:288)
REMARK 3 ORIGIN FOR THE GROUP (A): 12.1489 -55.5034 94.1406
REMARK 3 T TENSOR
REMARK 3 T11: 0.0411 T22: 0.1365
REMARK 3 T33: 0.1046 T12: 0.0176
REMARK 3 T13: 0.0124 T23: 0.0258
REMARK 3 L TENSOR
REMARK 3 L11: 1.7945 L22: 1.2424
REMARK 3 L33: 3.0414 L12: 0.3982
REMARK 3 L13: 0.6829 L23: -0.0393
REMARK 3 S TENSOR
REMARK 3 S11: -0.0014 S12: 0.0150 S13: 0.1222
REMARK 3 S21: -0.0404 S22: -0.0141 S23: 0.1284
REMARK 3 S31: -0.1359 S32: -0.1622 S33: 0.0095
REMARK 3 TLS GROUP : 40
REMARK 3 SELECTION: (CHAIN B AND RESID 289:299)
REMARK 3 ORIGIN FOR THE GROUP (A): 18.1666 -49.8009 83.4832
REMARK 3 T TENSOR
REMARK 3 T11: 0.1994 T22: 0.2146
REMARK 3 T33: 0.1047 T12: 0.0367
REMARK 3 T13: -0.0397 T23: 0.0617
REMARK 3 L TENSOR
REMARK 3 L11: 1.7941 L22: 1.9635
REMARK 3 L33: 2.9104 L12: 1.0509
REMARK 3 L13: -0.4047 L23: -0.7724
REMARK 3 S TENSOR
REMARK 3 S11: 0.0250 S12: 0.1155 S13: 0.1692
REMARK 3 S21: -0.0330 S22: 0.0413 S23: 0.1344
REMARK 3 S31: -0.1214 S32: -0.1643 S33: -0.0635
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 5NYV COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 12-MAY-17.
REMARK 100 THE DEPOSITION ID IS D_1200004907.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 12-DEC-16
REMARK 200 TEMPERATURE (KELVIN) : 293
REMARK 200 PH : 8.5
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : PETRA III, EMBL C/O DESY
REMARK 200 BEAMLINE : P14 (MX2)
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.976
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : PIXEL
REMARK 200 DETECTOR MANUFACTURER : DECTRIS PILATUS3 S 6M
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : CCTBX.XFEL
REMARK 200 DATA SCALING SOFTWARE : CCTBX.PRIME
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 4516925
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.600
REMARK 200 RESOLUTION RANGE LOW (A) : 83.700
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 99.7
REMARK 200 DATA REDUNDANCY : 59.40
REMARK 200 R MERGE (I) : NULL
REMARK 200 R SYM (I) : NULL
REMARK 200 FOR THE DATA SET : 4.2000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL
REMARK 200 COMPLETENESS FOR SHELL (%) : NULL
REMARK 200 DATA REDUNDANCY IN SHELL : NULL
REMARK 200 R MERGE FOR SHELL (I) : NULL
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 FOR SHELL : NULL
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: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 41.67
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.11
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 18-20 % (W/V) PEG3350, 200 MM CACL2,
REMARK 280 AND 100 MM TRIS-HCL PH 8.5, BATCH MODE, TEMPERATURE 293K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,Y+1/2,-Z
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 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 40.44450
REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000
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: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 2320 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 20880 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -19.0 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 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 GLY A -1
REMARK 465 HIS A 0
REMARK 465 MET A 1
REMARK 465 PRO A 2
REMARK 465 ASP A 3
REMARK 465 ALA A 300
REMARK 465 ALA A 301
REMARK 465 PRO A 302
REMARK 465 GLY A 303
REMARK 465 SER A 304
REMARK 465 GLY B -1
REMARK 465 HIS B 0
REMARK 465 MET B 1
REMARK 465 ALA B 300
REMARK 465 ALA B 301
REMARK 465 PRO B 302
REMARK 465 GLY B 303
REMARK 465 SER B 304
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 ARG A 296 CG CD NE CZ NH1 NH2
REMARK 470 THR B 259 OG1 CG2
REMARK 470 ARG B 296 CG CD NE CZ NH1 NH2
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 A 154 HZ1 LYS A 181 1.41
REMARK 500 OE1 GLU B 140 HH22 ARG B 144 1.50
REMARK 500 HE21 GLN B 98 O HOH B 405 1.60
REMARK 500 O HOH A 592 O HOH A 612 2.16
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
REMARK 500 SER A 299 N SER A 299 CA 1.519
REMARK 500 SER A 299 CA SER A 299 C 1.550
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 SER A 299 C - N - CA ANGL. DEV. = -18.6 DEGREES
REMARK 500 SER A 299 CB - CA - C ANGL. DEV. = -29.7 DEGREES
REMARK 500 SER A 299 N - CA - CB ANGL. DEV. = -32.4 DEGREES
REMARK 500 SER A 299 N - CA - C ANGL. DEV. = -62.7 DEGREES
REMARK 500 SER A 299 CA - C - O ANGL. DEV. = 28.0 DEGREES
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 PRO A 41 64.34 -100.21
REMARK 500 ASP A 110 -127.63 56.33
REMARK 500 ASN A 146 -169.49 -102.13
REMARK 500 ASN A 146 -169.49 -103.42
REMARK 500 ILE A 153 52.88 -113.01
REMARK 500 ASP A 173 71.01 -156.03
REMARK 500 TYR A 224 -92.62 -119.11
REMARK 500 ALA A 258 -178.37 -175.32
REMARK 500 PRO B 41 63.06 -101.46
REMARK 500 ASP B 110 -128.70 56.02
REMARK 500 ILE B 153 51.38 -111.72
REMARK 500 ASP B 173 73.11 -161.40
REMARK 500 TYR B 224 -89.50 -121.23
REMARK 500
REMARK 500 REMARK: NULL
REMARK 525
REMARK 525 SOLVENT
REMARK 525
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE
REMARK 525 NUMBER; I=INSERTION CODE):
REMARK 525
REMARK 525 M RES CSSEQI
REMARK 525 HOH B 563 DISTANCE = 6.89 ANGSTROMS
REMARK 525 HOH B 564 DISTANCE = 6.97 ANGSTROMS
DBREF 5NYV A 1 302 UNP Q6NAM1 DEHA_RHOPA 1 302
DBREF 5NYV B 1 302 UNP Q6NAM1 DEHA_RHOPA 1 302
SEQADV 5NYV GLY A -1 UNP Q6NAM1 EXPRESSION TAG
SEQADV 5NYV HIS A 0 UNP Q6NAM1 EXPRESSION TAG
SEQADV 5NYV GLY A 303 UNP Q6NAM1 EXPRESSION TAG
SEQADV 5NYV SER A 304 UNP Q6NAM1 EXPRESSION TAG
SEQADV 5NYV GLY B -1 UNP Q6NAM1 EXPRESSION TAG
SEQADV 5NYV HIS B 0 UNP Q6NAM1 EXPRESSION TAG
SEQADV 5NYV GLY B 303 UNP Q6NAM1 EXPRESSION TAG
SEQADV 5NYV SER B 304 UNP Q6NAM1 EXPRESSION TAG
SEQRES 1 A 306 GLY HIS MET PRO ASP LEU ALA ASP LEU PHE PRO GLY PHE
SEQRES 2 A 306 GLY SER GLU TRP ILE ASN THR SER SER GLY ARG ILE PHE
SEQRES 3 A 306 ALA ARG VAL GLY GLY ASP GLY PRO PRO LEU LEU LEU LEU
SEQRES 4 A 306 HIS GLY PHE PRO GLN THR HIS VAL MET TRP HIS ARG VAL
SEQRES 5 A 306 ALA PRO LYS LEU ALA GLU ARG PHE LYS VAL ILE VAL ALA
SEQRES 6 A 306 ASP LEU PRO GLY TYR GLY TRP SER ASP MET PRO GLU SER
SEQRES 7 A 306 ASP GLU GLN HIS THR PRO TYR THR LYS ARG ALA MET ALA
SEQRES 8 A 306 LYS GLN LEU ILE GLU ALA MET GLU GLN LEU GLY HIS VAL
SEQRES 9 A 306 HIS PHE ALA LEU ALA GLY HIS ASP ARG GLY ALA ARG VAL
SEQRES 10 A 306 SER TYR ARG LEU ALA LEU ASP SER PRO GLY ARG LEU SER
SEQRES 11 A 306 LYS LEU ALA VAL LEU ASP ILE LEU PRO THR TYR GLU TYR
SEQRES 12 A 306 TRP GLN ARG MET ASN ARG ALA TYR ALA LEU LYS ILE TYR
SEQRES 13 A 306 HIS TRP SER PHE LEU ALA GLN PRO ALA PRO LEU PRO GLU
SEQRES 14 A 306 ASN LEU LEU GLY GLY ASP PRO ASP PHE TYR VAL LYS ALA
SEQRES 15 A 306 LYS LEU ALA SER TRP THR ARG ALA GLY ASP LEU SER ALA
SEQRES 16 A 306 PHE ASP PRO ARG ALA VAL GLU HIS TYR ARG ILE ALA PHE
SEQRES 17 A 306 ALA ASP PRO MET ARG ARG HIS VAL MET CYS GLU ASP TYR
SEQRES 18 A 306 ARG ALA GLY ALA TYR ALA ASP PHE GLU HIS ASP LYS ILE
SEQRES 19 A 306 ASP VAL GLU ALA GLY ASN LYS ILE PRO VAL PRO MET LEU
SEQRES 20 A 306 ALA LEU TRP GLY ALA SER GLY ILE ALA GLN SER ALA ALA
SEQRES 21 A 306 THR PRO LEU ASP VAL TRP ARG LYS TRP ALA SER ASP VAL
SEQRES 22 A 306 GLN GLY ALA PRO ILE GLU SER GLY HIS PHE LEU PRO GLU
SEQRES 23 A 306 GLU ALA PRO ASP GLN THR ALA GLU ALA LEU VAL ARG PHE
SEQRES 24 A 306 PHE SER ALA ALA PRO GLY SER
SEQRES 1 B 306 GLY HIS MET PRO ASP LEU ALA ASP LEU PHE PRO GLY PHE
SEQRES 2 B 306 GLY SER GLU TRP ILE ASN THR SER SER GLY ARG ILE PHE
SEQRES 3 B 306 ALA ARG VAL GLY GLY ASP GLY PRO PRO LEU LEU LEU LEU
SEQRES 4 B 306 HIS GLY PHE PRO GLN THR HIS VAL MET TRP HIS ARG VAL
SEQRES 5 B 306 ALA PRO LYS LEU ALA GLU ARG PHE LYS VAL ILE VAL ALA
SEQRES 6 B 306 ASP LEU PRO GLY TYR GLY TRP SER ASP MET PRO GLU SER
SEQRES 7 B 306 ASP GLU GLN HIS THR PRO TYR THR LYS ARG ALA MET ALA
SEQRES 8 B 306 LYS GLN LEU ILE GLU ALA MET GLU GLN LEU GLY HIS VAL
SEQRES 9 B 306 HIS PHE ALA LEU ALA GLY HIS ASP ARG GLY ALA ARG VAL
SEQRES 10 B 306 SER TYR ARG LEU ALA LEU ASP SER PRO GLY ARG LEU SER
SEQRES 11 B 306 LYS LEU ALA VAL LEU ASP ILE LEU PRO THR TYR GLU TYR
SEQRES 12 B 306 TRP GLN ARG MET ASN ARG ALA TYR ALA LEU LYS ILE TYR
SEQRES 13 B 306 HIS TRP SER PHE LEU ALA GLN PRO ALA PRO LEU PRO GLU
SEQRES 14 B 306 ASN LEU LEU GLY GLY ASP PRO ASP PHE TYR VAL LYS ALA
SEQRES 15 B 306 LYS LEU ALA SER TRP THR ARG ALA GLY ASP LEU SER ALA
SEQRES 16 B 306 PHE ASP PRO ARG ALA VAL GLU HIS TYR ARG ILE ALA PHE
SEQRES 17 B 306 ALA ASP PRO MET ARG ARG HIS VAL MET CYS GLU ASP TYR
SEQRES 18 B 306 ARG ALA GLY ALA TYR ALA ASP PHE GLU HIS ASP LYS ILE
SEQRES 19 B 306 ASP VAL GLU ALA GLY ASN LYS ILE PRO VAL PRO MET LEU
SEQRES 20 B 306 ALA LEU TRP GLY ALA SER GLY ILE ALA GLN SER ALA ALA
SEQRES 21 B 306 THR PRO LEU ASP VAL TRP ARG LYS TRP ALA SER ASP VAL
SEQRES 22 B 306 GLN GLY ALA PRO ILE GLU SER GLY HIS PHE LEU PRO GLU
SEQRES 23 B 306 GLU ALA PRO ASP GLN THR ALA GLU ALA LEU VAL ARG PHE
SEQRES 24 B 306 PHE SER ALA ALA PRO GLY SER
FORMUL 3 HOH *389(H2 O)
HELIX 1 AA1 THR A 43 HIS A 48 5 6
HELIX 2 AA2 VAL A 50 GLU A 56 1 7
HELIX 3 AA3 HIS A 80 TYR A 83 5 4
HELIX 4 AA4 THR A 84 LEU A 99 1 16
HELIX 5 AA5 ASP A 110 SER A 123 1 14
HELIX 6 AA6 PRO A 137 ARG A 144 1 8
HELIX 7 AA7 ASN A 146 ILE A 153 1 8
HELIX 8 AA8 TYR A 154 LEU A 159 1 6
HELIX 9 AA9 PRO A 164 GLY A 171 1 8
HELIX 10 AB1 ASP A 173 TRP A 185 1 13
HELIX 11 AB2 ASP A 195 ALA A 207 1 13
HELIX 12 AB3 ASP A 208 TYR A 224 1 17
HELIX 13 AB4 TYR A 224 GLY A 237 1 14
HELIX 14 AB5 ILE A 253 ALA A 258 1 6
HELIX 15 AB6 THR A 259 ALA A 268 1 10
HELIX 16 AB7 PHE A 281 ALA A 286 1 6
HELIX 17 AB8 ALA A 286 SER A 299 1 14
HELIX 18 AB9 THR B 43 HIS B 48 5 6
HELIX 19 AC1 VAL B 50 ALA B 55 1 6
HELIX 20 AC2 HIS B 80 TYR B 83 5 4
HELIX 21 AC3 THR B 84 LEU B 99 1 16
HELIX 22 AC4 ASP B 110 SER B 123 1 14
HELIX 23 AC5 PRO B 137 ARG B 144 1 8
HELIX 24 AC6 ASN B 146 ILE B 153 1 8
HELIX 25 AC7 TYR B 154 LEU B 159 1 6
HELIX 26 AC8 PRO B 164 GLY B 171 1 8
HELIX 27 AC9 ASP B 173 TRP B 185 1 13
HELIX 28 AD1 ASP B 195 ALA B 207 1 13
HELIX 29 AD2 ASP B 208 TYR B 224 1 17
HELIX 30 AD3 TYR B 224 GLY B 237 1 14
HELIX 31 AD4 ILE B 253 ALA B 258 1 6
HELIX 32 AD5 THR B 259 LYS B 266 1 8
HELIX 33 AD6 PHE B 281 ALA B 286 1 6
HELIX 34 AD7 ALA B 286 SER B 299 1 14
SHEET 1 AA1 8 GLY A 12 ILE A 16 0
SHEET 2 AA1 8 ILE A 23 GLY A 29 -1 O ILE A 23 N ILE A 16
SHEET 3 AA1 8 LYS A 59 ALA A 63 -1 O VAL A 62 N ARG A 26
SHEET 4 AA1 8 PRO A 33 LEU A 37 1 N LEU A 34 O ILE A 61
SHEET 5 AA1 8 PHE A 104 HIS A 109 1 O ALA A 105 N LEU A 35
SHEET 6 AA1 8 LEU A 127 LEU A 133 1 O ALA A 131 N LEU A 106
SHEET 7 AA1 8 MET A 244 GLY A 249 1 O LEU A 245 N VAL A 132
SHEET 8 AA1 8 VAL A 271 ILE A 276 1 O GLN A 272 N ALA A 246
SHEET 1 AA2 8 GLY B 12 ILE B 16 0
SHEET 2 AA2 8 ILE B 23 GLY B 29 -1 O ILE B 23 N ILE B 16
SHEET 3 AA2 8 LYS B 59 ALA B 63 -1 O VAL B 62 N ARG B 26
SHEET 4 AA2 8 PRO B 33 LEU B 37 1 N LEU B 34 O ILE B 61
SHEET 5 AA2 8 PHE B 104 HIS B 109 1 O ALA B 105 N LEU B 35
SHEET 6 AA2 8 LEU B 127 LEU B 133 1 O ALA B 131 N GLY B 108
SHEET 7 AA2 8 MET B 244 GLY B 249 1 O LEU B 245 N LEU B 130
SHEET 8 AA2 8 VAL B 271 ILE B 276 1 O GLN B 272 N ALA B 246
CISPEP 1 PHE A 40 PRO A 41 0 -4.40
CISPEP 2 ALA A 163 PRO A 164 0 5.49
CISPEP 3 PHE B 40 PRO B 41 0 -3.87
CISPEP 4 ALA B 163 PRO B 164 0 1.61
CRYST1 42.535 80.889 85.633 90.00 102.72 90.00 P 1 21 1 4
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 0.023510 0.000000 0.005305 0.00000
SCALE2 0.000000 0.012363 0.000000 0.00000
SCALE3 0.000000 0.000000 0.011971 0.00000
TER 4660 SER A 299
TER 9283 SER B 299
MASTER 931 0 0 34 16 0 0 6 5076 2 0 48
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