| content |
HEADER SNAKE TOXIN 27-MAR-95 1FSC 1FSC 2
COMPND FASCICULIN 2 (SYNCHROTRON X-RAY DIFFRACTION) 1FSC 3
SOURCE GREEN MAMBA (DENDROASPIS ANGUSTICEPS) VENOM 1FSC 4
EXPDTA SYNCHROTRON X-RAY DIFFRACTION 1FSC 5
AUTHOR D.HOUSSET,M.H.LE DU,J.C.FONTECILLA-CAMPS 1FSC 6
REVDAT 1 10-JUL-95 1FSC 0 1FSC 7
JRNL AUTH M.H.LE DU,D.HOUSSET,P.MARCHOT,P.E.BOUGIS,J.NAVAZA, 1FSC 8
JRNL AUTH 2 J.C.FONTECILLA-CAMPS 1FSC 9
JRNL TITL CRYSTAL STRUCTURE OF FASCICULIN 2 FROM GREEN MAMBA 1FSC 10
JRNL TITL 2 SNAKE VENOM: EVIDENCE FOR UNUSUAL LOOP FLEXIBILITY 1FSC 11
JRNL REF TO BE PUBLISHED 1FSC 12
JRNL REFN 0353 1FSC 13
REMARK 1 1FSC 14
REMARK 1 REFERENCE 1 1FSC 15
REMARK 1 AUTH M.H.LE DU,P.MARCHOT,P.E.BOUGIS,J.C.FONTECILLA-CAMPS 1FSC 16
REMARK 1 TITL 1.9-ANGSTROMS RESOLUTION STRUCTURE OF FASCICULIN 1, 1FSC 17
REMARK 1 TITL 2 AN ANTI-ACETYLCHOLINESTERASE TOXIN FROM GREEN MAMBA 1FSC 18
REMARK 1 TITL 3 SNAKE VENOM 1FSC 19
REMARK 1 REF J.BIOL.CHEM. V. 267 22122 1992 1FSC 20
REMARK 1 REFN ASTM JBCHA3 US ISSN 0021-9258 0071 1FSC 21
REMARK 1 REFERENCE 2 1FSC 22
REMARK 1 AUTH M.H.LE,P.MARCHOT,P.E.BOUGIS,J.C.FONTECILLA-CAMPS 1FSC 23
REMARK 1 TITL CRYSTALS OF FASCICULIN 2 FROM GREEN MAMBA SNAKE 1FSC 24
REMARK 1 TITL 2 VENOM 1FSC 25
REMARK 1 REF J.BIOL.CHEM. V. 264 21401 1989 1FSC 26
REMARK 1 REFN ASTM JBCHA3 US ISSN 0021-9258 0071 1FSC 27
REMARK 2 1FSC 28
REMARK 2 RESOLUTION. 2.0 ANGSTROMS. 1FSC 29
REMARK 3 1FSC 30
REMARK 3 REFINEMENT. 1FSC 31
REMARK 3 PROGRAM X-PLOR V. 3.0 1FSC 32
REMARK 3 AUTHORS BRUNGER 1FSC 33
REMARK 3 R VALUE 0.188 1FSC 34
REMARK 3 MEAN B VALUE 27.82 ANGSTROMS**2 1FSC 35
REMARK 3 NUMBER OF REFLECTIONS 6287 1FSC 36
REMARK 3 RESOLUTION RANGE 10.0 - 2.0 ANGSTROMS 1FSC 37
REMARK 3 DATA CUTOFF 2.5 SIGMA(F) 1FSC 38
REMARK 3 COMPLETENESS FOR RANGE 88. % 1FSC 39
REMARK 3 RMSD BOND DISTANCES 0.016 ANGSTROMS 1FSC 40
REMARK 3 RMSD BOND ANGLES 2.01 DEGREES 1FSC 41
REMARK 3 RMSD DIHEDRAL ANGLES 26.93 DEGREES 1FSC 42
REMARK 3 RMSD IMPROPER ANGLES 1.34 DEGREES 1FSC 43
REMARK 3 1FSC 44
REMARK 3 DATA COLLECTION. 1FSC 45
REMARK 3 NUMBER OF UNIQUE REFLECTIONS 6363 1FSC 46
REMARK 3 COMPLETENESS OF DATA 90. % 1FSC 47
REMARK 3 REJECTION CRITERIA 2.5 SIGMA(I) 1FSC 48
REMARK 3 1FSC 49
REMARK 3 SOLVENT CONTENT (VS) 66. % 1FSC 50
REMARK 3 MATTHEWS COEFFICIENT 3.64 ANGSTROMS**3/DA 1FSC 51
REMARK 3 1FSC 52
REMARK 3 NUMBER OF ATOMS USED IN REFINEMENT. 1FSC 53
REMARK 3 NUMBER OF PROTEIN ATOMS 464 1FSC 54
REMARK 3 NUMBER OF NUCLEIC ACID ATOMS 0 1FSC 55
REMARK 3 NUMBER OF HETEROGEN ATOMS 2 1FSC 56
REMARK 3 NUMBER OF SOLVENT ATOMS 55 1FSC 57
REMARK 3 1FSC 58
REMARK 3 AN OVERALL ANISOTROPIC B-FACTOR HAS BEEN APPLIED TO THE 1FSC 59
REMARK 3 FOBS: B11 = B22 = -0.081 B33 = 0.157. THE AVERAGE 1FSC 60
REMARK 3 B FACTOR IS 25 A**2 FOR MAIN CHAIN, 31 A**2 FOR SIDE 1FSC 61
REMARK 3 CHAINS. THE MODEL INCLUDE 55 SOLVENT SITES AND TWO 1FSC 62
REMARK 3 ATOMS (DET) EXPECTED TO BE PART OF THE DETERGENT MOLECULE. 1FSC 63
REMARK 4 1FSC 64
REMARK 4 FASCICULIN 2 IS AN ANTICHOLINESTERASE TOXIN ISOLATED 1FSC 65
REMARK 4 FROM GREEN MAMBA (DENDROASPIS ANGUSTICEPS) SNAKE VENOM. 1FSC 66
REMARK 5 1FSC 67
REMARK 5 THE CRYSTALS ONLY GROW IN THE PRESENCE OF 1FSC 68
REMARK 5 BETA-OCTYL GLUCOSIDE. DURING REFINEMENT THE FO-FC ELECTRON 1FSC 69
REMARK 5 DENSITY MAP SHOWED A LARGE POSITIVE PEAK IN A HYDROPHOBIC 1FSC 70
REMARK 5 POCKET AT THE INTERFACE BETWEEN THE TWO MOLECULES FORMING 1FSC 71
REMARK 5 THE CRYSTALLOGRAPHIC DIMER. FOR THE PURPOSE OF REFINEMENT, 1FSC 72
REMARK 5 TWO OXYGEN ATOMS WERE MODELED IN THIS DENSITY. 1FSC 73
REMARK 5 VAN DER WAALS INTERACTIONS BETWEEN THESE TWO ATOMS WERE 1FSC 74
REMARK 5 INTENTIONALLY SWITCHED OFF TO LET THEM FREE TO MOVE TO THE 1FSC 75
REMARK 5 OPTIMAL POSITION. IT EXPLAINS THE SHORT DISTANCE (1.7 A) 1FSC 76
REMARK 5 BETWEEN THEM. THE AUTHORS DISCUSS THIS IN THE PAPER CITED 1FSC 77
REMARK 5 ON JRNL RECORDS AND BELIEVE THAT THIS POCKET COULD BE 1FSC 78
REMARK 5 OCCUPIED BY PART OF THE ALIPHATIC CHAIN OF THE BETA-OCTYL 1FSC 79
REMARK 5 GLUCOSIDE MOLECULE. THE TWO OXYGENS ARE PRESENTED AS O 156 1FSC 80
REMARK 5 AND O 157 BELOW. 1FSC 81
REMARK 6 1FSC 82
REMARK 6 SHEET 1FSC 83
REMARK 6 SHEET_ID: AB, DETERMINATION METHOD: DSSP. 1FSC 84
REMARK 7 1FSC 85
REMARK 7 TURN 1FSC 86
REMARK 7 DETERMINATION METHOD: DSSP 1FSC 87
REMARK 8 1FSC 88
REMARK 8 ORIGINAL DEPOSITION REVISED PRIOR TO RELEASE 1FSC 89
REMARK 8 TRACKING NUMBER: T6185, DATE REVISED: 16-MAY-95 1FSC 90
REMARK 18 1FSC 91
REMARK 18 EXPERIMENTAL DETAILS. EXPERIMENT 1. 1FSC 92
REMARK 18 DATE OF DATA COLLECTION : 1992 1FSC 93
REMARK 18 MONOCHROMATIC (Y/N) : Y 1FSC 94
REMARK 18 WAVELENGTH OR RANGE (A) : 1.54 1FSC 95
REMARK 18 DETECTOR MANUFACTURER : XENTRONICS 1FSC 96
REMARK 18 INTENSITY-INTEGRATION SOFTWARE : XENGEN 1FSC 97
REMARK 18 DATA REDUNDANCY : 2.6 1FSC 98
REMARK 18 MERGING R VALUE (INTENSITY) : 0.048 1FSC 99
REMARK 18 1FSC 100
REMARK 18 EXPERIMENTAL DETAILS. EXPERIMENT 2. 1FSC 101
REMARK 18 DATE OF DATA COLLECTION : 1992 1FSC 102
REMARK 18 SOURCE : ORSAY LURE 1FSC 103
REMARK 18 BEAMLINE : W32 1FSC 104
REMARK 18 MONOCHROMATIC (Y/N) : Y 1FSC 105
REMARK 18 WAVELENGTH OR RANGE (A) : 0.90 1FSC 106
REMARK 18 DETECTOR TYPE : IMAGE PLATE 1FSC 107
REMARK 18 DETECTOR MANUFACTURER : MAR RESEARCH 1FSC 108
REMARK 18 INTENSITY-INTEGRATION SOFTWARE : MOSFLM 1FSC 109
REMARK 18 DATA REDUNDANCY : 3.3 1FSC 110
REMARK 18 MERGING R VALUE (INTENSITY) : 0.058 1FSC 111
REMARK 999 1FSC 112
REMARK 999 CROSS REFERENCE TO SEQUENCE DATABASE 1FSC 113
REMARK 999 SWISS-PROT ENTRY NAME PDB ENTRY CHAIN NAME 1FSC 114
REMARK 999 TXF7_DENAN 1FSC 115
SEQRES 1 61 THR MET CYS TYR SER HIS THR THR THR SER ARG ALA ILE 1FSC 116
SEQRES 2 61 LEU THR ASN CYS GLY GLU ASN SER CYS TYR ARG LYS SER 1FSC 117
SEQRES 3 61 ARG ARG HIS PRO PRO LYS MET VAL LEU GLY ARG GLY CYS 1FSC 118
SEQRES 4 61 GLY CYS PRO PRO GLY ASP ASP ASN LEU GLU VAL LYS CYS 1FSC 119
SEQRES 5 61 CYS THR SER PRO ASP LYS CYS ASN TYR 1FSC 120
FTNOTE 1 1FSC 121
FTNOTE 1 CIS PROLINE - PRO 31 1FSC 122
FTNOTE 2 1FSC 123
FTNOTE 2 CIS PROLINE - PRO 56 1FSC 124
HET O 156 1 SEE REMARK 8 1FSC 125
HET O 157 1 SEE REMARK 8 1FSC 126
FORMUL 2 O 2(O1) 1FSC 127
FORMUL 3 HOH *55(H2 O1) 1FSC 128
SHEET 1 AB 2 CYS 3 SER 5 0 1FSC 129
SHEET 2 AB 2 ILE 13 THR 15 -1 O THR 15 N CYS 3 1FSC 130
SHEET 1 DCE 3 VAL 34 CYS 39 0 1FSC 131
SHEET 2 DCE 3 CYS 22 ARG 27 -1 N TYR 23 O GLY 38 1FSC 132
SHEET 3 DCE 3 LEU 48 CYS 53 -1 O GLU 49 N SER 26 1FSC 133
TURN 1 T2 CYS 17 ASN 20 TYPE I BEND 1FSC 134
TURN 2 T3 ASP 45 LEU 48 TYPE NON-STANDARD BEND 1FSC 135
TURN 3 T4 PRO 56 CYS 59 TYPE II BEND 1FSC 136
TURN 4 T5 LYS 58 TYR 61 TYPE I BEND 1FSC 137
SSBOND 1 CYS 3 CYS 22 1FSC 138
SSBOND 2 CYS 17 CYS 39 1FSC 139
SSBOND 3 CYS 41 CYS 52 1FSC 140
SSBOND 4 CYS 53 CYS 59 1FSC 141
CRYST1 48.930 48.930 82.180 90.00 90.00 90.00 P 41 21 2 8 1FSC 142
ORIGX1 1.000000 0.000000 0.000000 0.00000 1FSC 143
ORIGX2 0.000000 1.000000 0.000000 0.00000 1FSC 144
ORIGX3 0.000000 0.000000 1.000000 0.00000 1FSC 145
SCALE1 0.020437 0.000000 0.000000 0.00000 1FSC 146
SCALE2 0.000000 0.020437 0.000000 0.00000 1FSC 147
SCALE3 0.000000 0.000000 0.012168 0.00000 1FSC 148 |