HEADER CYTOTOXIN 17-MAY-90 1CDT 1CDT 2 COMPND CARDIOTOXIN V=4===/II$== (TOXIN /III$) 1CDT 3 SOURCE (NAJA $MOSSAMBICA $MOSSAMBICA) 1CDT 4 AUTHOR B.REES,A.BILWES,J.P.SAMAMA,D.MORAS 1CDT 5 REVDAT 1 15-JUL-91 1CDT 0 1CDT 6 JRNL AUTH B.REES,A.BILWES,J.P.SAMAMA,D.MORAS 1CDT 7 JRNL TITL CARDIOTOXIN V=4===/II$== FROM NAJA $MOSSAMBICA 1CDT 8 JRNL TITL 2 $MOSSAMBICA: THE REFINED CRYSTAL STRUCTURE 1CDT 9 JRNL REF J.MOL.BIOL. V. 214 281 1990 1CDT 10 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 070 1CDT 11 REMARK 1 1CDT 12 REMARK 1 REFERENCE 1 1CDT 13 REMARK 1 AUTH B.REES,J.P.SAMAMA,J.C.THIERRY,M.GILIBERT,J.FISCHER, 1CDT 14 REMARK 1 AUTH 2 H.SCHWEITZ,M.LAZDUNSKI,D.MORAS 1CDT 15 REMARK 1 TITL CRYSTAL STRUCTURE OF A SNAKE VENOM CARDIOTOXIN 1CDT 16 REMARK 1 REF PROC.NAT.ACAD.SCI.USA V. 84 3132 1987 1CDT 17 REMARK 1 REFN ASTM PNASA6 US ISSN 0027-8424 040 1CDT 18 REMARK 2 1CDT 19 REMARK 2 RESOLUTION. 2.5 ANGSTROMS. 1CDT 20 REMARK 3 1CDT 21 REMARK 3 REFINEMENT. BY THE RESTRAINED LEAST SQUARES PROCEDURE 1CDT 22 REMARK 3 OF J. KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*) AND 1CDT 23 REMARK 3 BY THE PROGRAM *GROMOS* OF M. FUJINAGA ET AL. THE R VALUE 1CDT 24 REMARK 3 IS 0.197 FOR 4002 REFLECTIONS IN THE RESOLUTION RANGE 5.0 1CDT 25 REMARK 3 TO 2.5 ANGSTROMS. THE RMS DEVIATION FROM IDEALITY OF THE 1CDT 26 REMARK 3 BOND LENGTHS IS 0.015 ANGSTROMS. THE RMS DEVIATION FROM 1CDT 27 REMARK 3 IDEALITY OF THE BOND ANGLES IS 2.4 DEGREES. SOLVENT 1CDT 28 REMARK 3 OCCUPANCIES WERE REFINED WITHOUT SETTING AN UPPER BOUND. 1CDT 29 REMARK 3 VALUES LARGE THAN 1.0 ARE INDICATIVE OF THE INTRINSIC 1CDT 30 REMARK 3 INACCURACY OF THIS PARAMETER AND OF ITS LARGE CORRELATION 1CDT 31 REMARK 3 WITH THE TEMPERATURE FACTOR. 1CDT 32 REMARK 4 1CDT 33 REMARK 4 DURING REFINEMENT THE B FACTORS OF THE WATER MOLECULES WERE 1CDT 34 REMARK 4 FIXED AT 20 SQUARE ANGSTROMS AND THEIR OCCUPANCY WAS 1CDT 35 REMARK 4 ALLOWED TO VARY. 1CDT 36 SEQRES 1 A 60 LEU LYS CYS ASN LYS LEU ILE PRO ILE ALA TYR LYS THR 1CDT 37 SEQRES 2 A 60 CYS PRO GLU GLY LYS ASN LEU CYS TYR LYS MET MET LEU 1CDT 38 SEQRES 3 A 60 ALA SER LYS LYS MET VAL PRO VAL LYS ARG GLY CYS ILE 1CDT 39 SEQRES 4 A 60 ASN VAL CYS PRO LYS ASN SER ALA LEU VAL LYS TYR VAL 1CDT 40 SEQRES 5 A 60 CYS CYS SER THR ASP ARG CYS ASN 1CDT 41 SEQRES 1 B 60 LEU LYS CYS ASN LYS LEU ILE PRO ILE ALA TYR LYS THR 1CDT 42 SEQRES 2 B 60 CYS PRO GLU GLY LYS ASN LEU CYS TYR LYS MET MET LEU 1CDT 43 SEQRES 3 B 60 ALA SER LYS LYS MET VAL PRO VAL LYS ARG GLY CYS ILE 1CDT 44 SEQRES 4 B 60 ASN VAL CYS PRO LYS ASN SER ALA LEU VAL LYS TYR VAL 1CDT 45 SEQRES 5 B 60 CYS CYS SER THR ASP ARG CYS ASN 1CDT 46 FTNOTE 1 1CDT 47 FTNOTE 1 SOLVENT OCCUPANCIES WERE REFINED WITHOUT SETTING AN UPPER 1CDT 48 FTNOTE 1 BOUND. VALUES LARGE THAN 1.0 ARE INDICATIVE OF THE 1CDT 49 FTNOTE 1 INTRINSIC INACCURACY OF THIS PARAMETER AND OF ITS LARGE 1CDT 50 FTNOTE 1 CORRELATION WITH THE TEMPERATURE FACTOR. 1CDT 51 HET PO4 A 61 5 PHOSPHATE GROUP 1CDT 52 HET PO4 B 61 5 PHOSPHATE GROUP 1CDT 53 FORMUL 3 PO4 *2(O4 P1) 1CDT 54 FORMUL 4 HOH *48(H2 O1) 1CDT 55 SHEET 1 S1A 2 LEU A 1 LYS A 5 0 1CDT 56 SHEET 2 S1A 2 ALA A 10 CYS A 14 -1 1CDT 57 SHEET 1 S2A 3 LEU A 48 CYS A 54 0 1CDT 58 SHEET 2 S2A 3 LEU A 20 ALA A 27 -1 1CDT 59 SHEET 3 S2A 3 VAL A 32 ILE A 39 -1 1CDT 60 SHEET 1 S1B 2 LEU B 1 LYS B 5 0 1CDT 61 SHEET 2 S1B 2 ALA B 10 CYS B 14 -1 1CDT 62 SHEET 1 S2B 3 LEU B 48 CYS B 54 0 1CDT 63 SHEET 2 S2B 3 LEU B 20 ALA B 27 -1 1CDT 64 SHEET 3 S2B 3 VAL B 32 ILE B 39 -1 1CDT 65 TURN 1 T1A LEU A 6 ILE A 9 1CDT 66 TURN 2 T2A PRO A 15 LYS A 18 BETA, TYPE II 1CDT 67 TURN 3 T3A ALA A 27 MET A 31 1CDT 68 TURN 4 T4A ILE A 39 CYS A 42 1CDT 69 TURN 5 T5A SER A 46 VAL A 49 BETA, TYPE I 1CDT 70 TURN 6 T6A THR A 56 CYS A 59 BETA, TYPE II 1CDT 71 TURN 7 T1B LEU B 6 ILE B 9 1CDT 72 TURN 8 T2B PRO B 15 LYS B 18 BETA, TYPE II 1CDT 73 TURN 9 T3B ALA B 27 MET B 31 1CDT 74 TURN 10 T4B ILE B 39 VAL B 42 1CDT 75 TURN 11 T5B SER B 46 VAL B 49 BETA, TYPE I 1CDT 76 TURN 12 T6B THR B 56 CYS B 59 BETA, TYPE II 1CDT 77 SSBOND 1 CYS A 3 CYS A 21 1CDT 78 SSBOND 2 CYS A 14 CYS A 38 1CDT 79 SSBOND 3 CYS A 42 CYS A 53 1CDT 80 SSBOND 4 CYS A 54 CYS A 59 1CDT 81 SSBOND 5 CYS B 3 CYS B 21 1CDT 82 SSBOND 6 CYS B 14 CYS B 38 1CDT 83 SSBOND 7 CYS B 42 CYS B 53 1CDT 84 SSBOND 8 CYS B 54 CYS B 59 1CDT 85 CRYST1 73.900 73.900 59.000 90.00 90.00 120.00 P 61 12 1CDT 86 ORIGX1 0.013532 0.007813 0.000000 0.00000 1CDT 87 ORIGX2 0.000000 0.015625 0.000000 0.00000 1CDT 88 ORIGX3 0.000000 0.000000 0.016949 0.00000 1CDT 89 SCALE1 0.013532 0.007813 0.000000 0.00000 1CDT 90 SCALE2 0.000000 0.015625 0.000000 0.00000 1CDT 91 SCALE3 0.000000 0.000000 0.016949 0.00000 1CDT 92