HEADER MEMBRANE PROTEIN 11-AUG-11 3TDP
TITLE CRYSTAL STRUCTURE OF HSC AT PH 4.5
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: FORMATE/NITRITE TRANSPORTER;
COMPND 3 CHAIN: A, B, C, D, E;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM DIFFICILE;
SOURCE 3 ORGANISM_TAXID: 272563;
SOURCE 4 STRAIN: 630;
SOURCE 5 GENE: CD630_22300, PUTATIVE FORMATE/NITRITE TRANSPORTER;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PBAD
KEYWDS MEMBRANE PROTEIN
EXPDTA X-RAY DIFFRACTION
AUTHOR B.K.CZYZEWSKI,D.-N.WANG
REVDAT 5 28-FEB-24 3TDP 1 HETSYN
REVDAT 4 29-JUL-20 3TDP 1 COMPND REMARK SEQADV HETNAM
REVDAT 4 2 1 LINK SITE
REVDAT 3 24-JAN-18 3TDP 1 AUTHOR
REVDAT 2 10-OCT-12 3TDP 1 JRNL
REVDAT 1 07-MAR-12 3TDP 0
JRNL AUTH B.K.CZYZEWSKI,D.N.WANG
JRNL TITL IDENTIFICATION AND CHARACTERIZATION OF A BACTERIAL
JRNL TITL 2 HYDROSULPHIDE ION CHANNEL.
JRNL REF NATURE V. 483 494 2012
JRNL REFN ISSN 0028-0836
JRNL PMID 22407320
JRNL DOI 10.1038/NATURE10881
REMARK 2
REMARK 2 RESOLUTION. 2.99 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : PHENIX 1.7.1_743
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 : ML
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.99
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 48.44
REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.340
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.6
REMARK 3 NUMBER OF REFLECTIONS : 38654
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 R VALUE (WORKING + TEST SET) : 0.189
REMARK 3 R VALUE (WORKING SET) : 0.186
REMARK 3 FREE R VALUE : 0.240
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.020
REMARK 3 FREE R VALUE TEST SET COUNT : 1942
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 48.4485 - 7.2067 0.99 2765 144 0.2238 0.2247
REMARK 3 2 7.2067 - 5.7231 1.00 2662 154 0.1993 0.2158
REMARK 3 3 5.7231 - 5.0005 1.00 2634 164 0.1956 0.2898
REMARK 3 4 5.0005 - 4.5437 1.00 2649 126 0.1342 0.1796
REMARK 3 5 4.5437 - 4.2182 1.00 2612 141 0.1321 0.1588
REMARK 3 6 4.2182 - 3.9697 1.00 2656 127 0.1478 0.2084
REMARK 3 7 3.9697 - 3.7709 1.00 2626 121 0.1633 0.2221
REMARK 3 8 3.7709 - 3.6068 1.00 2591 148 0.1728 0.2661
REMARK 3 9 3.6068 - 3.4680 1.00 2618 130 0.1928 0.2748
REMARK 3 10 3.4680 - 3.3484 1.00 2606 143 0.2110 0.3011
REMARK 3 11 3.3484 - 3.2437 1.00 2618 149 0.2218 0.3455
REMARK 3 12 3.2437 - 3.1510 1.00 2600 121 0.2121 0.2446
REMARK 3 13 3.1510 - 3.0681 1.00 2592 130 0.2277 0.2825
REMARK 3 14 3.0681 - 2.9932 0.96 2483 144 0.2722 0.3620
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 : 0.31
REMARK 3 B_SOL : 38.86
REMARK 3
REMARK 3 ERROR ESTIMATES.
REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.800
REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 24.430
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 59.96
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : -5.72230
REMARK 3 B22 (A**2) : 26.40410
REMARK 3 B33 (A**2) : -20.68180
REMARK 3 B12 (A**2) : 0.00000
REMARK 3 B13 (A**2) : 0.00000
REMARK 3 B23 (A**2) : 0.00000
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 : 0.003 9738
REMARK 3 ANGLE : 0.847 13186
REMARK 3 CHIRALITY : 0.161 1671
REMARK 3 PLANARITY : 0.002 1567
REMARK 3 DIHEDRAL : 13.442 3479
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : 42
REMARK 3 TLS GROUP : 1
REMARK 3 SELECTION: CHAIN 'A' AND (RESSEQ 0:23)
REMARK 3 ORIGIN FOR THE GROUP (A): -17.5921 48.3791 -40.2958
REMARK 3 T TENSOR
REMARK 3 T11: 0.3058 T22: 0.3295
REMARK 3 T33: 0.2767 T12: 0.1695
REMARK 3 T13: -0.1203 T23: 0.0112
REMARK 3 L TENSOR
REMARK 3 L11: 0.7969 L22: 2.8213
REMARK 3 L33: 2.4021 L12: -0.0519
REMARK 3 L13: 0.8054 L23: -0.3907
REMARK 3 S TENSOR
REMARK 3 S11: -0.1346 S12: 0.2236 S13: -0.0859
REMARK 3 S21: -0.0336 S22: -0.0618 S23: -0.1601
REMARK 3 S31: -0.3432 S32: -0.1834 S33: 0.0377
REMARK 3 TLS GROUP : 2
REMARK 3 SELECTION: CHAIN 'A' AND (RESSEQ 24:82)
REMARK 3 ORIGIN FOR THE GROUP (A): -15.6050 36.8707 -18.0009
REMARK 3 T TENSOR
REMARK 3 T11: 0.1963 T22: 0.4385
REMARK 3 T33: 0.1767 T12: 0.0313
REMARK 3 T13: 0.0635 T23: 0.0707
REMARK 3 L TENSOR
REMARK 3 L11: 1.0491 L22: 0.8155
REMARK 3 L33: 1.0978 L12: 0.0702
REMARK 3 L13: -0.2515 L23: 0.1205
REMARK 3 S TENSOR
REMARK 3 S11: 0.1792 S12: -0.0227 S13: 0.0048
REMARK 3 S21: 0.1050 S22: -0.0257 S23: 0.0986
REMARK 3 S31: -0.0104 S32: 0.1103 S33: -0.0481
REMARK 3 TLS GROUP : 3
REMARK 3 SELECTION: CHAIN 'A' AND (RESSEQ 83:129)
REMARK 3 ORIGIN FOR THE GROUP (A): -24.7564 47.0584 -27.0337
REMARK 3 T TENSOR
REMARK 3 T11: 0.1568 T22: 0.5725
REMARK 3 T33: 0.2419 T12: 0.1131
REMARK 3 T13: 0.0229 T23: -0.0589
REMARK 3 L TENSOR
REMARK 3 L11: 0.8329 L22: 0.2446
REMARK 3 L33: 0.7875 L12: 0.0614
REMARK 3 L13: -0.6224 L23: 0.2336
REMARK 3 S TENSOR
REMARK 3 S11: 0.0841 S12: 0.0464 S13: 0.0939
REMARK 3 S21: -0.0291 S22: 0.0412 S23: 0.2321
REMARK 3 S31: -0.2853 S32: -0.5116 S33: -0.1729
REMARK 3 TLS GROUP : 4
REMARK 3 SELECTION: CHAIN 'A' AND (RESSEQ 130:152)
REMARK 3 ORIGIN FOR THE GROUP (A): -19.7680 39.8066 -3.1540
REMARK 3 T TENSOR
REMARK 3 T11: 0.4354 T22: 0.8486
REMARK 3 T33: 0.3299 T12: 0.1316
REMARK 3 T13: 0.1265 T23: -0.0368
REMARK 3 L TENSOR
REMARK 3 L11: 0.7144 L22: 1.3894
REMARK 3 L33: 1.7184 L12: -0.6910
REMARK 3 L13: 0.2392 L23: 0.8530
REMARK 3 S TENSOR
REMARK 3 S11: -0.2466 S12: -0.3880 S13: -0.0646
REMARK 3 S21: 0.3125 S22: -0.0983 S23: -0.0456
REMARK 3 S31: 0.2673 S32: -0.1336 S33: 0.1338
REMARK 3 TLS GROUP : 5
REMARK 3 SELECTION: CHAIN 'A' AND (RESSEQ 153:214)
REMARK 3 ORIGIN FOR THE GROUP (A): -12.3791 45.6772 -20.3924
REMARK 3 T TENSOR
REMARK 3 T11: 0.2431 T22: 0.3697
REMARK 3 T33: 0.1626 T12: 0.1239
REMARK 3 T13: -0.0206 T23: 0.0228
REMARK 3 L TENSOR
REMARK 3 L11: 1.0135 L22: 0.8283
REMARK 3 L33: 0.8668 L12: -0.3095
REMARK 3 L13: 0.1958 L23: 0.0984
REMARK 3 S TENSOR
REMARK 3 S11: -0.0052 S12: -0.0690 S13: -0.1946
REMARK 3 S21: 0.0361 S22: 0.0051 S23: 0.1846
REMARK 3 S31: -0.1682 S32: -0.4420 S33: -0.0932
REMARK 3 TLS GROUP : 6
REMARK 3 SELECTION: CHAIN 'A' AND (RESSEQ 215:222)
REMARK 3 ORIGIN FOR THE GROUP (A): -27.9953 39.7909 -1.4561
REMARK 3 T TENSOR
REMARK 3 T11: 0.6440 T22: 0.9588
REMARK 3 T33: 0.2698 T12: -0.0154
REMARK 3 T13: 0.1047 T23: -0.1184
REMARK 3 L TENSOR
REMARK 3 L11: 0.4417 L22: 0.4280
REMARK 3 L33: 1.9402 L12: -0.0804
REMARK 3 L13: 0.2387 L23: 0.3648
REMARK 3 S TENSOR
REMARK 3 S11: -0.1867 S12: 0.0651 S13: -0.0932
REMARK 3 S21: 0.0809 S22: 0.0148 S23: 0.2021
REMARK 3 S31: -0.1596 S32: -0.5610 S33: -0.1357
REMARK 3 TLS GROUP : 7
REMARK 3 SELECTION: CHAIN 'A' AND (RESSEQ 223:242)
REMARK 3 ORIGIN FOR THE GROUP (A): -22.7797 53.2503 -15.9240
REMARK 3 T TENSOR
REMARK 3 T11: 0.2596 T22: 0.2705
REMARK 3 T33: 0.2888 T12: 0.1917
REMARK 3 T13: -0.0016 T23: -0.1601
REMARK 3 L TENSOR
REMARK 3 L11: 1.1729 L22: 1.1970
REMARK 3 L33: 0.4968 L12: -0.3038
REMARK 3 L13: -0.3331 L23: 0.2355
REMARK 3 S TENSOR
REMARK 3 S11: -0.0356 S12: -0.2069 S13: 0.2113
REMARK 3 S21: 0.1058 S22: -0.0905 S23: 0.0333
REMARK 3 S31: 0.0180 S32: -0.0321 S33: -0.2455
REMARK 3 TLS GROUP : 8
REMARK 3 SELECTION: CHAIN 'A' AND (RESSEQ 243:256)
REMARK 3 ORIGIN FOR THE GROUP (A): -10.1966 59.2459 -35.6089
REMARK 3 T TENSOR
REMARK 3 T11: 0.5178 T22: 0.3854
REMARK 3 T33: 0.3652 T12: 0.2588
REMARK 3 T13: 0.0132 T23: -0.0383
REMARK 3 L TENSOR
REMARK 3 L11: 1.2573 L22: 1.0938
REMARK 3 L33: 0.3062 L12: -0.0029
REMARK 3 L13: 0.4490 L23: 0.3981
REMARK 3 S TENSOR
REMARK 3 S11: 0.1041 S12: 0.3386 S13: -0.0876
REMARK 3 S21: -0.3267 S22: -0.2340 S23: 0.2199
REMARK 3 S31: -0.2713 S32: -0.1348 S33: 0.0234
REMARK 3 TLS GROUP : 9
REMARK 3 SELECTION: CHAIN 'B' AND (RESSEQ 0:23)
REMARK 3 ORIGIN FOR THE GROUP (A): 10.7156 54.8421 -43.1045
REMARK 3 T TENSOR
REMARK 3 T11: 0.2169 T22: 0.2826
REMARK 3 T33: 0.1718 T12: -0.1621
REMARK 3 T13: -0.0793 T23: 0.1066
REMARK 3 L TENSOR
REMARK 3 L11: 3.2835 L22: 1.8884
REMARK 3 L33: 2.9103 L12: 0.1437
REMARK 3 L13: -0.4560 L23: -0.0587
REMARK 3 S TENSOR
REMARK 3 S11: 0.1899 S12: 0.1699 S13: -0.0960
REMARK 3 S21: -0.1514 S22: 0.0829 S23: -0.0103
REMARK 3 S31: -0.2332 S32: -0.0121 S33: -0.0483
REMARK 3 TLS GROUP : 10
REMARK 3 SELECTION: CHAIN 'B' AND (RESSEQ 24:82)
REMARK 3 ORIGIN FOR THE GROUP (A): 2.4903 50.6631 -19.7537
REMARK 3 T TENSOR
REMARK 3 T11: 0.1851 T22: 0.2415
REMARK 3 T33: 0.1766 T12: 0.0288
REMARK 3 T13: 0.0108 T23: -0.0733
REMARK 3 L TENSOR
REMARK 3 L11: 1.5421 L22: 1.5391
REMARK 3 L33: 1.6048 L12: -0.2252
REMARK 3 L13: -0.0607 L23: 0.3315
REMARK 3 S TENSOR
REMARK 3 S11: -0.1453 S12: -0.2258 S13: 0.0759
REMARK 3 S21: -0.0677 S22: 0.0758 S23: -0.1162
REMARK 3 S31: 0.0004 S32: 0.0200 S33: 0.0412
REMARK 3 TLS GROUP : 11
REMARK 3 SELECTION: CHAIN 'B' AND (RESSEQ 83:100)
REMARK 3 ORIGIN FOR THE GROUP (A): 16.1623 57.9726 -37.7573
REMARK 3 T TENSOR
REMARK 3 T11: 0.3788 T22: 0.5704
REMARK 3 T33: 0.3628 T12: -0.1426
REMARK 3 T13: -0.0284 T23: -0.0651
REMARK 3 L TENSOR
REMARK 3 L11: 0.6689 L22: 1.3452
REMARK 3 L33: 0.4475 L12: -0.2576
REMARK 3 L13: 0.3237 L23: 0.4528
REMARK 3 S TENSOR
REMARK 3 S11: -0.0690 S12: 0.0099 S13: 0.0720
REMARK 3 S21: -0.1583 S22: -0.0208 S23: 0.2192
REMARK 3 S31: -0.3069 S32: 0.4757 S33: -0.0318
REMARK 3 TLS GROUP : 12
REMARK 3 SELECTION: CHAIN 'B' AND (RESSEQ 101:129)
REMARK 3 ORIGIN FOR THE GROUP (A): 4.2124 63.6973 -25.9337
REMARK 3 T TENSOR
REMARK 3 T11: 0.5240 T22: 0.1898
REMARK 3 T33: 0.2979 T12: -0.0492
REMARK 3 T13: -0.1236 T23: -0.2243
REMARK 3 L TENSOR
REMARK 3 L11: 0.4319 L22: 0.9072
REMARK 3 L33: 0.1722 L12: 0.0490
REMARK 3 L13: -0.0323 L23: 0.1177
REMARK 3 S TENSOR
REMARK 3 S11: 0.0208 S12: -0.1710 S13: 0.2031
REMARK 3 S21: 0.1745 S22: -0.0029 S23: 0.0814
REMARK 3 S31: -0.2247 S32: 0.0370 S33: -0.0902
REMARK 3 TLS GROUP : 13
REMARK 3 SELECTION: CHAIN 'B' AND (RESSEQ 130:152)
REMARK 3 ORIGIN FOR THE GROUP (A): 4.9770 56.9437 -5.5419
REMARK 3 T TENSOR
REMARK 3 T11: 0.4841 T22: 0.4629
REMARK 3 T33: 0.2310 T12: 0.0189
REMARK 3 T13: -0.0071 T23: -0.2136
REMARK 3 L TENSOR
REMARK 3 L11: 1.1816 L22: 1.2848
REMARK 3 L33: 1.5851 L12: -0.3801
REMARK 3 L13: -0.0119 L23: -1.1540
REMARK 3 S TENSOR
REMARK 3 S11: -0.1014 S12: -0.2088 S13: 0.1380
REMARK 3 S21: 0.3599 S22: -0.2143 S23: 0.2045
REMARK 3 S31: -0.4108 S32: 0.2026 S33: -0.5051
REMARK 3 TLS GROUP : 14
REMARK 3 SELECTION: CHAIN 'B' AND (RESSEQ 153:214)
REMARK 3 ORIGIN FOR THE GROUP (A): 11.7153 50.0748 -22.7636
REMARK 3 T TENSOR
REMARK 3 T11: 0.2194 T22: 0.3800
REMARK 3 T33: 0.2058 T12: -0.0089
REMARK 3 T13: -0.0084 T23: -0.0189
REMARK 3 L TENSOR
REMARK 3 L11: 1.2297 L22: 0.9948
REMARK 3 L33: 1.3583 L12: -0.0133
REMARK 3 L13: -0.4224 L23: -0.3130
REMARK 3 S TENSOR
REMARK 3 S11: -0.0274 S12: -0.1817 S13: 0.1669
REMARK 3 S21: 0.0015 S22: -0.0339 S23: 0.0898
REMARK 3 S31: -0.2244 S32: 0.0598 S33: 0.0800
REMARK 3 TLS GROUP : 15
REMARK 3 SELECTION: CHAIN 'B' AND (RESSEQ 215:222)
REMARK 3 ORIGIN FOR THE GROUP (A): 2.7757 65.0278 -4.3107
REMARK 3 T TENSOR
REMARK 3 T11: 1.1001 T22: 1.1050
REMARK 3 T33: 0.5068 T12: 0.3083
REMARK 3 T13: 0.1549 T23: -0.2798
REMARK 3 L TENSOR
REMARK 3 L11: 0.2220 L22: 0.1083
REMARK 3 L33: 0.4796 L12: 0.1555
REMARK 3 L13: 0.3263 L23: 0.2285
REMARK 3 S TENSOR
REMARK 3 S11: 0.0974 S12: -0.3126 S13: 0.2417
REMARK 3 S21: 0.1776 S22: 0.0603 S23: 0.1380
REMARK 3 S31: -0.5943 S32: -0.2738 S33: -0.0052
REMARK 3 TLS GROUP : 16
REMARK 3 SELECTION: CHAIN 'B' AND (RESSEQ 223:242)
REMARK 3 ORIGIN FOR THE GROUP (A): 15.9350 62.6543 -19.6967
REMARK 3 T TENSOR
REMARK 3 T11: 0.3295 T22: 0.3668
REMARK 3 T33: 0.2990 T12: -0.1675
REMARK 3 T13: -0.1089 T23: -0.1040
REMARK 3 L TENSOR
REMARK 3 L11: 1.3685 L22: 0.8093
REMARK 3 L33: 0.8077 L12: -0.3636
REMARK 3 L13: -0.2113 L23: -0.6862
REMARK 3 S TENSOR
REMARK 3 S11: -0.1684 S12: -0.2637 S13: 0.1545
REMARK 3 S21: 0.2086 S22: -0.0504 S23: -0.1635
REMARK 3 S31: -0.2642 S32: -0.1030 S33: 0.1855
REMARK 3 TLS GROUP : 17
REMARK 3 SELECTION: CHAIN 'B' AND (RESSEQ 243:256)
REMARK 3 ORIGIN FOR THE GROUP (A): 24.5069 50.6377 -39.4208
REMARK 3 T TENSOR
REMARK 3 T11: 0.2166 T22: 0.5413
REMARK 3 T33: 0.3837 T12: -0.1688
REMARK 3 T13: -0.0287 T23: 0.0706
REMARK 3 L TENSOR
REMARK 3 L11: 0.9290 L22: 2.5400
REMARK 3 L33: 1.3306 L12: -0.8474
REMARK 3 L13: -0.9650 L23: 0.7315
REMARK 3 S TENSOR
REMARK 3 S11: -0.0315 S12: 0.3443 S13: 0.3700
REMARK 3 S21: -0.3127 S22: -0.0788 S23: 0.1300
REMARK 3 S31: -0.2193 S32: 0.0832 S33: 0.0031
REMARK 3 TLS GROUP : 18
REMARK 3 SELECTION: CHAIN 'C' AND (RESSEQ 0:23)
REMARK 3 ORIGIN FOR THE GROUP (A): 6.4182 6.1146 -42.7252
REMARK 3 T TENSOR
REMARK 3 T11: 0.3989 T22: 0.1027
REMARK 3 T33: 0.0449 T12: 0.0278
REMARK 3 T13: 0.1048 T23: -0.0199
REMARK 3 L TENSOR
REMARK 3 L11: 0.4489 L22: 1.7415
REMARK 3 L33: 3.6123 L12: 0.3731
REMARK 3 L13: -0.1368 L23: 0.5935
REMARK 3 S TENSOR
REMARK 3 S11: -0.0308 S12: 0.0628 S13: -0.1000
REMARK 3 S21: 0.0200 S22: -0.1677 S23: 0.1511
REMARK 3 S31: 0.1005 S32: 0.1318 S33: 0.0695
REMARK 3 TLS GROUP : 19
REMARK 3 SELECTION: CHAIN 'C' AND (RESSEQ 24:129)
REMARK 3 ORIGIN FOR THE GROUP (A): 14.3306 9.7456 -25.4860
REMARK 3 T TENSOR
REMARK 3 T11: 0.3501 T22: 0.0960
REMARK 3 T33: 0.1002 T12: 0.5474
REMARK 3 T13: -0.0841 T23: 0.2579
REMARK 3 L TENSOR
REMARK 3 L11: 0.2489 L22: 0.1404
REMARK 3 L33: 0.0301 L12: -0.1229
REMARK 3 L13: 0.0424 L23: -0.0619
REMARK 3 S TENSOR
REMARK 3 S11: -0.0306 S12: -0.1056 S13: -0.0450
REMARK 3 S21: -0.0448 S22: -0.0471 S23: -0.0783
REMARK 3 S31: 0.2386 S32: 0.1306 S33: -0.1843
REMARK 3 TLS GROUP : 20
REMARK 3 SELECTION: CHAIN 'C' AND (RESSEQ 130:152)
REMARK 3 ORIGIN FOR THE GROUP (A): 18.7395 9.8812 -6.9626
REMARK 3 T TENSOR
REMARK 3 T11: 0.8507 T22: 0.7808
REMARK 3 T33: 0.5136 T12: 0.1553
REMARK 3 T13: -0.1723 T23: 0.2715
REMARK 3 L TENSOR
REMARK 3 L11: 0.6204 L22: 0.6938
REMARK 3 L33: 1.2668 L12: -0.2843
REMARK 3 L13: -0.4948 L23: -0.3150
REMARK 3 S TENSOR
REMARK 3 S11: -0.0660 S12: -0.2882 S13: -0.2044
REMARK 3 S21: 0.4430 S22: -0.0344 S23: -0.3476
REMARK 3 S31: 0.4470 S32: 0.3659 S33: 0.0420
REMARK 3 TLS GROUP : 21
REMARK 3 SELECTION: CHAIN 'C' AND (RESSEQ 153:197)
REMARK 3 ORIGIN FOR THE GROUP (A): 2.5166 12.0903 -24.4718
REMARK 3 T TENSOR
REMARK 3 T11: 0.6613 T22: 0.2450
REMARK 3 T33: 0.2949 T12: 0.0273
REMARK 3 T13: -0.0119 T23: 0.0320
REMARK 3 L TENSOR
REMARK 3 L11: 1.0837 L22: 0.0618
REMARK 3 L33: 0.0266 L12: 0.2559
REMARK 3 L13: -0.1650 L23: -0.0399
REMARK 3 S TENSOR
REMARK 3 S11: -0.0060 S12: 0.1866 S13: -0.2587
REMARK 3 S21: -0.1955 S22: 0.2802 S23: -0.0246
REMARK 3 S31: 0.5164 S32: -0.1065 S33: -0.1791
REMARK 3 TLS GROUP : 22
REMARK 3 SELECTION: CHAIN 'C' AND (RESSEQ 198:222)
REMARK 3 ORIGIN FOR THE GROUP (A): 19.2486 5.7752 -13.5385
REMARK 3 T TENSOR
REMARK 3 T11: 0.8115 T22: 0.8967
REMARK 3 T33: 0.5068 T12: 0.4185
REMARK 3 T13: -0.0291 T23: 0.1400
REMARK 3 L TENSOR
REMARK 3 L11: 2.9881 L22: 2.3396
REMARK 3 L33: 0.5854 L12: 1.8009
REMARK 3 L13: -0.7863 L23: 0.2142
REMARK 3 S TENSOR
REMARK 3 S11: 0.4256 S12: -1.0254 S13: -0.5682
REMARK 3 S21: 0.6452 S22: 0.0498 S23: -0.3020
REMARK 3 S31: 0.6977 S32: 0.6299 S33: -0.2451
REMARK 3 TLS GROUP : 23
REMARK 3 SELECTION: CHAIN 'C' AND (RESSEQ 223:253)
REMARK 3 ORIGIN FOR THE GROUP (A): 4.8221 -0.4729 -24.7119
REMARK 3 T TENSOR
REMARK 3 T11: 0.9046 T22: 0.1409
REMARK 3 T33: 0.4221 T12: 0.0383
REMARK 3 T13: 0.0499 T23: 0.0779
REMARK 3 L TENSOR
REMARK 3 L11: 0.3789 L22: 0.7493
REMARK 3 L33: 0.1758 L12: -0.1245
REMARK 3 L13: 0.0965 L23: -0.1402
REMARK 3 S TENSOR
REMARK 3 S11: -0.0081 S12: 0.0061 S13: -0.1108
REMARK 3 S21: -0.1913 S22: -0.0298 S23: 0.1244
REMARK 3 S31: 0.2028 S32: 0.0341 S33: -0.1703
REMARK 3 TLS GROUP : 24
REMARK 3 SELECTION: CHAIN 'C' AND (RESSEQ 254:265)
REMARK 3 ORIGIN FOR THE GROUP (A): -10.6114 0.6220 -45.3484
REMARK 3 T TENSOR
REMARK 3 T11: 1.3090 T22: 0.4285
REMARK 3 T33: 0.5467 T12: 0.1124
REMARK 3 T13: 0.1231 T23: -0.1129
REMARK 3 L TENSOR
REMARK 3 L11: 3.8869 L22: 0.7830
REMARK 3 L33: 4.2023 L12: -0.6155
REMARK 3 L13: 0.9692 L23: 1.4944
REMARK 3 S TENSOR
REMARK 3 S11: 0.7214 S12: 0.4277 S13: -0.0126
REMARK 3 S21: -0.9026 S22: -0.2945 S23: 0.1396
REMARK 3 S31: -0.1733 S32: 0.1826 S33: -0.4699
REMARK 3 TLS GROUP : 25
REMARK 3 SELECTION: CHAIN 'D' AND (RESSEQ 0:23)
REMARK 3 ORIGIN FOR THE GROUP (A): -21.3701 17.9729 -39.9377
REMARK 3 T TENSOR
REMARK 3 T11: 0.4395 T22: 0.6377
REMARK 3 T33: 0.2860 T12: -0.1951
REMARK 3 T13: 0.0547 T23: -0.0924
REMARK 3 L TENSOR
REMARK 3 L11: 3.4419 L22: 0.5679
REMARK 3 L33: 2.3114 L12: -0.4196
REMARK 3 L13: -0.3079 L23: -0.1836
REMARK 3 S TENSOR
REMARK 3 S11: -0.0292 S12: -0.0569 S13: 0.1653
REMARK 3 S21: -0.1652 S22: -0.1738 S23: 0.3174
REMARK 3 S31: 0.5691 S32: -0.4583 S33: 0.1556
REMARK 3 TLS GROUP : 26
REMARK 3 SELECTION: CHAIN 'D' AND (RESSEQ 24:82)
REMARK 3 ORIGIN FOR THE GROUP (A): -8.2627 15.2069 -18.7503
REMARK 3 T TENSOR
REMARK 3 T11: 0.5338 T22: 0.3111
REMARK 3 T33: 0.3275 T12: -0.0329
REMARK 3 T13: 0.0353 T23: 0.1628
REMARK 3 L TENSOR
REMARK 3 L11: 0.7896 L22: 1.4158
REMARK 3 L33: 0.1747 L12: -0.1593
REMARK 3 L13: -0.3396 L23: -0.1315
REMARK 3 S TENSOR
REMARK 3 S11: -0.1586 S12: 0.0052 S13: -0.0301
REMARK 3 S21: 0.1658 S22: 0.1600 S23: 0.0611
REMARK 3 S31: 0.5620 S32: -0.1306 S33: 0.0114
REMARK 3 TLS GROUP : 27
REMARK 3 SELECTION: CHAIN 'D' AND (RESSEQ 83:100)
REMARK 3 ORIGIN FOR THE GROUP (A): -26.5157 18.3607 -33.5970
REMARK 3 T TENSOR
REMARK 3 T11: 0.5188 T22: 0.5894
REMARK 3 T33: 0.4304 T12: -0.2089
REMARK 3 T13: 0.0643 T23: 0.0537
REMARK 3 L TENSOR
REMARK 3 L11: 0.5159 L22: 1.3543
REMARK 3 L33: 1.6864 L12: 0.0622
REMARK 3 L13: -0.9318 L23: -0.1772
REMARK 3 S TENSOR
REMARK 3 S11: -0.1813 S12: 0.2083 S13: -0.2940
REMARK 3 S21: 0.0932 S22: -0.1945 S23: 0.2563
REMARK 3 S31: 0.6101 S32: -0.6598 S33: 0.1717
REMARK 3 TLS GROUP : 28
REMARK 3 SELECTION: CHAIN 'D' AND (RESSEQ 101:129)
REMARK 3 ORIGIN FOR THE GROUP (A): -18.3189 6.0795 -23.8329
REMARK 3 T TENSOR
REMARK 3 T11: 0.5735 T22: 0.2724
REMARK 3 T33: 0.3101 T12: -0.2413
REMARK 3 T13: 0.1696 T23: 0.1114
REMARK 3 L TENSOR
REMARK 3 L11: 1.0004 L22: 0.9277
REMARK 3 L33: 0.5228 L12: 0.3536
REMARK 3 L13: -0.1977 L23: -0.2863
REMARK 3 S TENSOR
REMARK 3 S11: -0.0308 S12: 0.0222 S13: -0.1802
REMARK 3 S21: 0.0744 S22: -0.0965 S23: -0.0860
REMARK 3 S31: 0.3967 S32: -0.0734 S33: -0.5171
REMARK 3 TLS GROUP : 29
REMARK 3 SELECTION: CHAIN 'D' AND (RESSEQ 130:152)
REMARK 3 ORIGIN FOR THE GROUP (A): -11.4224 10.8650 -3.9765
REMARK 3 T TENSOR
REMARK 3 T11: 0.8666 T22: 0.6002
REMARK 3 T33: 0.4308 T12: -0.0335
REMARK 3 T13: 0.0063 T23: 0.2740
REMARK 3 L TENSOR
REMARK 3 L11: 1.1173 L22: 0.9650
REMARK 3 L33: 0.8140 L12: 0.2661
REMARK 3 L13: 0.4577 L23: 0.6086
REMARK 3 S TENSOR
REMARK 3 S11: -0.2675 S12: -0.5027 S13: -0.3138
REMARK 3 S21: 0.1566 S22: 0.0072 S23: -0.1139
REMARK 3 S31: 0.6633 S32: 0.0052 S33: 0.0447
REMARK 3 TLS GROUP : 30
REMARK 3 SELECTION: CHAIN 'D' AND (RESSEQ 153:175)
REMARK 3 ORIGIN FOR THE GROUP (A): -21.6707 23.3242 -20.4936
REMARK 3 T TENSOR
REMARK 3 T11: 0.3926 T22: 0.4556
REMARK 3 T33: 0.3752 T12: -0.0788
REMARK 3 T13: 0.0601 T23: 0.0876
REMARK 3 L TENSOR
REMARK 3 L11: 0.9575 L22: 1.3891
REMARK 3 L33: 0.2379 L12: -0.1430
REMARK 3 L13: 0.4026 L23: 0.2298
REMARK 3 S TENSOR
REMARK 3 S11: -0.1360 S12: -0.2397 S13: -0.2103
REMARK 3 S21: -0.0447 S22: 0.3355 S23: 0.1777
REMARK 3 S31: 0.3944 S32: -0.5361 S33: -0.1680
REMARK 3 TLS GROUP : 31
REMARK 3 SELECTION: CHAIN 'D' AND (RESSEQ 176:197)
REMARK 3 ORIGIN FOR THE GROUP (A): -9.3814 27.0962 -24.8918
REMARK 3 T TENSOR
REMARK 3 T11: 0.2682 T22: 0.3038
REMARK 3 T33: 0.2519 T12: 0.0408
REMARK 3 T13: -0.0177 T23: -0.0825
REMARK 3 L TENSOR
REMARK 3 L11: 1.5844 L22: 2.0613
REMARK 3 L33: 1.1445 L12: -0.4891
REMARK 3 L13: 1.0909 L23: -0.0807
REMARK 3 S TENSOR
REMARK 3 S11: 0.3058 S12: 0.1183 S13: -0.0845
REMARK 3 S21: -0.2367 S22: 0.0043 S23: -0.0936
REMARK 3 S31: 0.3214 S32: -0.2573 S33: -0.1548
REMARK 3 TLS GROUP : 32
REMARK 3 SELECTION: CHAIN 'D' AND (RESSEQ 198:214)
REMARK 3 ORIGIN FOR THE GROUP (A): -16.0312 10.9251 -13.2423
REMARK 3 T TENSOR
REMARK 3 T11: 0.7911 T22: 0.4465
REMARK 3 T33: 0.4465 T12: -0.1618
REMARK 3 T13: 0.0507 T23: 0.1608
REMARK 3 L TENSOR
REMARK 3 L11: 1.2332 L22: 0.8831
REMARK 3 L33: 0.0508 L12: -0.4712
REMARK 3 L13: 0.1966 L23: 0.0382
REMARK 3 S TENSOR
REMARK 3 S11: -0.1815 S12: -0.3132 S13: -0.5998
REMARK 3 S21: 0.5088 S22: 0.3443 S23: 0.0399
REMARK 3 S31: 0.6607 S32: -0.4547 S33: -0.2340
REMARK 3 TLS GROUP : 33
REMARK 3 SELECTION: CHAIN 'D' AND (RESSEQ 215:222)
REMARK 3 ORIGIN FOR THE GROUP (A): -14.6930 3.2483 -2.6046
REMARK 3 T TENSOR
REMARK 3 T11: 1.6543 T22: 1.0710
REMARK 3 T33: 0.7862 T12: -0.0819
REMARK 3 T13: -0.1043 T23: 0.4841
REMARK 3 L TENSOR
REMARK 3 L11: 0.3226 L22: 0.1004
REMARK 3 L33: 0.2751 L12: 0.1137
REMARK 3 L13: -0.0701 L23: 0.1005
REMARK 3 S TENSOR
REMARK 3 S11: 0.0015 S12: -0.1204 S13: -0.1192
REMARK 3 S21: -0.0967 S22: -0.2291 S23: -0.3780
REMARK 3 S31: 0.1928 S32: -0.0752 S33: 0.2540
REMARK 3 TLS GROUP : 34
REMARK 3 SELECTION: CHAIN 'D' AND (RESSEQ 223:243)
REMARK 3 ORIGIN FOR THE GROUP (A): -26.2423 14.1025 -16.1203
REMARK 3 T TENSOR
REMARK 3 T11: 0.4898 T22: 0.5762
REMARK 3 T33: 0.3943 T12: -0.2443
REMARK 3 T13: 0.1142 T23: 0.0957
REMARK 3 L TENSOR
REMARK 3 L11: 1.8885 L22: 1.0051
REMARK 3 L33: 1.1421 L12: -0.2148
REMARK 3 L13: -0.4772 L23: 0.1670
REMARK 3 S TENSOR
REMARK 3 S11: -0.1710 S12: 0.1402 S13: -0.2025
REMARK 3 S21: 0.3271 S22: -0.1201 S23: 0.1200
REMARK 3 S31: 0.3679 S32: -0.1503 S33: 0.0367
REMARK 3 TLS GROUP : 35
REMARK 3 SELECTION: CHAIN 'D' AND (RESSEQ 244:256)
REMARK 3 ORIGIN FOR THE GROUP (A): -29.0233 29.5763 -34.8121
REMARK 3 T TENSOR
REMARK 3 T11: 0.2053 T22: 0.5984
REMARK 3 T33: 0.2950 T12: -0.1165
REMARK 3 T13: -0.0153 T23: 0.0761
REMARK 3 L TENSOR
REMARK 3 L11: 1.2730 L22: 0.9333
REMARK 3 L33: 0.2331 L12: 0.3636
REMARK 3 L13: -0.3313 L23: 0.1937
REMARK 3 S TENSOR
REMARK 3 S11: -0.0015 S12: -0.1203 S13: 0.0093
REMARK 3 S21: 0.0595 S22: -0.1724 S23: 0.1355
REMARK 3 S31: 0.0386 S32: 0.0282 S33: 0.0812
REMARK 3 TLS GROUP : 36
REMARK 3 SELECTION: CHAIN 'E' AND (RESSEQ 0:69)
REMARK 3 ORIGIN FOR THE GROUP (A): 23.0451 34.6541 -27.8150
REMARK 3 T TENSOR
REMARK 3 T11: -0.0157 T22: 0.4282
REMARK 3 T33: 0.0846 T12: 0.1574
REMARK 3 T13: 0.0156 T23: -0.0016
REMARK 3 L TENSOR
REMARK 3 L11: 0.7149 L22: 0.2184
REMARK 3 L33: 0.8659 L12: 0.1084
REMARK 3 L13: -0.1280 L23: 0.0846
REMARK 3 S TENSOR
REMARK 3 S11: -0.0724 S12: 0.0792 S13: -0.0337
REMARK 3 S21: -0.0724 S22: -0.0206 S23: -0.1277
REMARK 3 S31: 0.0687 S32: 0.3883 S33: -0.0422
REMARK 3 TLS GROUP : 37
REMARK 3 SELECTION: CHAIN 'E' AND (RESSEQ 70:129)
REMARK 3 ORIGIN FOR THE GROUP (A): 30.0425 34.6374 -32.4600
REMARK 3 T TENSOR
REMARK 3 T11: -0.0585 T22: 0.5791
REMARK 3 T33: 0.2197 T12: 0.0943
REMARK 3 T13: -0.1019 T23: -0.0702
REMARK 3 L TENSOR
REMARK 3 L11: 0.6972 L22: 0.3100
REMARK 3 L33: 0.2750 L12: 0.0720
REMARK 3 L13: 0.2859 L23: -0.1918
REMARK 3 S TENSOR
REMARK 3 S11: -0.0116 S12: 0.1048 S13: 0.0162
REMARK 3 S21: -0.0339 S22: -0.0519 S23: -0.2448
REMARK 3 S31: 0.0430 S32: 0.4553 S33: -0.1952
REMARK 3 TLS GROUP : 38
REMARK 3 SELECTION: CHAIN 'E' AND (RESSEQ 130:152)
REMARK 3 ORIGIN FOR THE GROUP (A): 28.8600 38.4755 -7.9774
REMARK 3 T TENSOR
REMARK 3 T11: 0.3467 T22: 0.9159
REMARK 3 T33: 0.3534 T12: 0.1006
REMARK 3 T13: -0.1169 T23: -0.1105
REMARK 3 L TENSOR
REMARK 3 L11: 0.4158 L22: 0.3476
REMARK 3 L33: 2.2764 L12: 0.1437
REMARK 3 L13: 0.0536 L23: -0.8062
REMARK 3 S TENSOR
REMARK 3 S11: -0.1869 S12: -0.2049 S13: 0.1749
REMARK 3 S21: 0.2124 S22: -0.1724 S23: -0.2052
REMARK 3 S31: -0.0711 S32: 0.6736 S33: 0.1010
REMARK 3 TLS GROUP : 39
REMARK 3 SELECTION: CHAIN 'E' AND (RESSEQ 153:214)
REMARK 3 ORIGIN FOR THE GROUP (A): 23.2967 28.3447 -23.9427
REMARK 3 T TENSOR
REMARK 3 T11: 0.2705 T22: 0.5997
REMARK 3 T33: 0.2411 T12: 0.1756
REMARK 3 T13: -0.0116 T23: 0.0702
REMARK 3 L TENSOR
REMARK 3 L11: 0.7567 L22: 0.9627
REMARK 3 L33: 0.1674 L12: -0.0632
REMARK 3 L13: -0.0777 L23: 0.0154
REMARK 3 S TENSOR
REMARK 3 S11: 0.0122 S12: 0.1915 S13: 0.0929
REMARK 3 S21: 0.0925 S22: 0.0199 S23: -0.1551
REMARK 3 S31: 0.1439 S32: 0.8374 S33: 0.0130
REMARK 3 TLS GROUP : 40
REMARK 3 SELECTION: CHAIN 'E' AND (RESSEQ 215:222)
REMARK 3 ORIGIN FOR THE GROUP (A): 35.9828 42.0288 -6.8626
REMARK 3 T TENSOR
REMARK 3 T11: 0.4827 T22: 1.3162
REMARK 3 T33: 0.4259 T12: -0.0348
REMARK 3 T13: -0.1408 T23: -0.1119
REMARK 3 L TENSOR
REMARK 3 L11: 1.1748 L22: 1.0331
REMARK 3 L33: 2.3654 L12: -0.8076
REMARK 3 L13: 1.4785 L23: -0.5252
REMARK 3 S TENSOR
REMARK 3 S11: -0.0730 S12: -0.0562 S13: -0.0018
REMARK 3 S21: 0.0941 S22: 0.2436 S23: -0.1927
REMARK 3 S31: 0.1931 S32: 0.5044 S33: -0.1983
REMARK 3 TLS GROUP : 41
REMARK 3 SELECTION: CHAIN 'E' AND (RESSEQ 223:242)
REMARK 3 ORIGIN FOR THE GROUP (A): 36.7465 28.4507 -21.7279
REMARK 3 T TENSOR
REMARK 3 T11: 0.1207 T22: 0.6267
REMARK 3 T33: 0.3711 T12: 0.1756
REMARK 3 T13: 0.0190 T23: 0.0967
REMARK 3 L TENSOR
REMARK 3 L11: 2.6025 L22: 1.0174
REMARK 3 L33: 0.7394 L12: -0.1207
REMARK 3 L13: -1.0743 L23: 0.0275
REMARK 3 S TENSOR
REMARK 3 S11: -0.0667 S12: -0.6691 S13: -0.1980
REMARK 3 S21: 0.2063 S22: -0.1031 S23: -0.1081
REMARK 3 S31: 0.0839 S32: 0.3580 S33: 0.1712
REMARK 3 TLS GROUP : 42
REMARK 3 SELECTION: CHAIN 'E' AND (RESSEQ 243:256)
REMARK 3 ORIGIN FOR THE GROUP (A): 26.8099 15.0058 -39.6432
REMARK 3 T TENSOR
REMARK 3 T11: 0.5331 T22: 0.5388
REMARK 3 T33: 0.5399 T12: 0.4023
REMARK 3 T13: -0.0436 T23: -0.0053
REMARK 3 L TENSOR
REMARK 3 L11: 2.5310 L22: 2.3202
REMARK 3 L33: 0.3010 L12: -1.4068
REMARK 3 L13: -0.1124 L23: -0.1654
REMARK 3 S TENSOR
REMARK 3 S11: 0.0307 S12: -0.0624 S13: -0.1038
REMARK 3 S21: -0.0325 S22: 0.0802 S23: 0.2248
REMARK 3 S31: 0.0408 S32: 0.0545 S33: 0.2988
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 3TDP COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-AUG-11.
REMARK 100 THE DEPOSITION ID IS D_1000067355.
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 : 4.5
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : NSLS
REMARK 200 BEAMLINE : X25
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.975
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO
REMARK 200 DATA SCALING SOFTWARE : SCALEPACK
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 38717
REMARK 200 RESOLUTION RANGE HIGH (A) : 2.990
REMARK 200 RESOLUTION RANGE LOW (A) : 50.000
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 99.9
REMARK 200 DATA REDUNDANCY : 7.100
REMARK 200 R MERGE (I) : 0.13800
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 5.7000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.00
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.05
REMARK 200 COMPLETENESS FOR SHELL (%) : 98.5
REMARK 200 DATA REDUNDANCY IN SHELL : 6.90
REMARK 200 R MERGE FOR SHELL (I) : 0.70700
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> 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: NULL
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 64.99
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.51
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 6000, PH 4.5, VAPOR DIFFUSION,
REMARK 280 TEMPERATURE 298K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,-Y,Z+1/2
REMARK 290 3555 -X,Y,-Z+1/2
REMARK 290 4555 X,-Y,-Z
REMARK 290 5555 X+1/2,Y+1/2,Z
REMARK 290 6555 -X+1/2,-Y+1/2,Z+1/2
REMARK 290 7555 -X+1/2,Y+1/2,-Z+1/2
REMARK 290 8555 X+1/2,-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 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 97.05200
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 97.05200
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 0.00000
REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 60.25750
REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 81.45150
REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 60.25750
REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 81.45150
REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 97.05200
REMARK 290 SMTRY1 7 -1.000000 0.000000 0.000000 60.25750
REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 81.45150
REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 97.05200
REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 60.25750
REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 81.45150
REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1, 2
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: PENTAMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: PENTAMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 18670 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 40510 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -260.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, E
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
REMARK 350 BIOMOLECULE: 2
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DECAMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 41510 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 76830 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -698.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, E
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 -1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 2 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 -97.05200
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 ARG B 0
REMARK 465 ARG C 0
REMARK 465 ARG D 0
REMARK 465 ARG E 0
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 LYS A 256 CG CD CE NZ
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 CG LYS B 106 H62 BOG B 268 1.53
REMARK 500 NZ LYS C 3 OD2 ASP C 7 1.94
REMARK 500 NZ LYS D 3 OD2 ASP D 7 1.97
REMARK 500 O HOH A 263 O HOH A 264 2.00
REMARK 500 O ILE D 223 N ALA D 226 2.04
REMARK 500 O MET B 151 OH TYR B 228 2.07
REMARK 500 O LYS B 256 O HOH B 262 2.12
REMARK 500 OG SER E 202 OD1 ASN E 237 2.16
REMARK 500 O MET E 151 OH TYR E 228 2.16
REMARK 500 O GLY C 49 OG1 THR C 53 2.16
REMARK 500 CD LYS D 3 OE2 GLU D 255 2.18
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 NZ LYS D 3 OD1 ASN E 11 3554 1.79
REMARK 500 NZ LYS C 3 OD1 ASN C 11 3554 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 ALA A 1 58.20 -153.94
REMARK 500 SER A 23 108.56 -162.81
REMARK 500 LYS A 134 148.30 -170.12
REMARK 500 VAL A 221 -84.74 -91.57
REMARK 500 THR A 222 117.65 76.76
REMARK 500 ALA A 242 -60.34 -91.94
REMARK 500 PHE A 244 -73.55 -106.23
REMARK 500 LEU B 131 -4.68 -57.76
REMARK 500 LYS B 134 159.17 169.23
REMARK 500 PHE B 244 -64.68 -105.89
REMARK 500 SER C 23 98.97 -162.52
REMARK 500 LYS C 134 149.73 173.46
REMARK 500 ILE C 218 -101.05 9.22
REMARK 500 SER C 219 -91.87 160.95
REMARK 500 THR C 220 24.45 85.11
REMARK 500 THR C 222 105.47 55.62
REMARK 500 PHE C 244 -77.59 -87.17
REMARK 500 SER D 23 111.26 -160.05
REMARK 500 LEU D 131 -12.92 -49.76
REMARK 500 LYS D 134 149.71 172.45
REMARK 500 THR D 217 52.20 -52.95
REMARK 500 ILE D 218 -149.47 18.44
REMARK 500 SER D 219 167.91 164.28
REMARK 500 THR D 220 50.93 -98.79
REMARK 500 VAL D 221 -78.07 -89.53
REMARK 500 THR D 222 113.66 55.25
REMARK 500 PHE D 244 -63.88 -92.16
REMARK 500 SER E 23 107.77 -164.72
REMARK 500 ALA E 71 -70.14 -61.70
REMARK 500 LYS E 134 144.68 173.88
REMARK 500 SER E 150 36.86 -92.90
REMARK 500 PRO E 152 150.97 -48.54
REMARK 500 THR E 222 111.77 53.10
REMARK 500 PHE E 244 -74.28 -105.80
REMARK 500
REMARK 500 REMARK: NULL
REMARK 620
REMARK 620 METAL COORDINATION
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 ZN A 258 ZN
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 LYS A 3 NZ
REMARK 620 2 ASP A 7 OD2 60.1
REMARK 620 3 ASP A 7 OD1 83.8 51.5
REMARK 620 N 1 2
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 ZN B 259 ZN
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 LYS B 3 NZ
REMARK 620 2 ASP B 7 OD2 104.6
REMARK 620 3 ASP B 7 OD1 104.9 51.6
REMARK 620 N 1 2
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 ZN D 258 ZN
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 LYS D 3 NZ
REMARK 620 2 ASP D 7 OD2 60.0
REMARK 620 N 1
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 ZN E 258 ZN
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 LYS E 3 NZ
REMARK 620 2 ASP E 7 OD2 78.6
REMARK 620 3 ASP E 7 OD1 85.2 53.6
REMARK 620 N 1 2
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 3TDO RELATED DB: PDB
REMARK 900 RELATED ID: 3TDR RELATED DB: PDB
REMARK 900 RELATED ID: 3TDS RELATED DB: PDB
REMARK 900 RELATED ID: 3TDX RELATED DB: PDB
REMARK 900 RELATED ID: 3TE0 RELATED DB: PDB
REMARK 900 RELATED ID: 3TE1 RELATED DB: PDB
REMARK 900 RELATED ID: 3TE2 RELATED DB: PDB
DBREF 3TDP A 2 256 UNP Q186B7 Q186B7_CLOD6 2 256
DBREF 3TDP B 2 256 UNP Q186B7 Q186B7_CLOD6 2 256
DBREF 3TDP C 2 256 UNP Q186B7 Q186B7_CLOD6 2 256
DBREF 3TDP D 2 256 UNP Q186B7 Q186B7_CLOD6 2 256
DBREF 3TDP E 2 256 UNP Q186B7 Q186B7_CLOD6 2 256
SEQADV 3TDP ARG A 0 UNP Q186B7 EXPRESSION TAG
SEQADV 3TDP ALA A 1 UNP Q186B7 EXPRESSION TAG
SEQADV 3TDP ARG B 0 UNP Q186B7 EXPRESSION TAG
SEQADV 3TDP ALA B 1 UNP Q186B7 EXPRESSION TAG
SEQADV 3TDP ARG C 0 UNP Q186B7 EXPRESSION TAG
SEQADV 3TDP ALA C 1 UNP Q186B7 EXPRESSION TAG
SEQADV 3TDP ARG D 0 UNP Q186B7 EXPRESSION TAG
SEQADV 3TDP ALA D 1 UNP Q186B7 EXPRESSION TAG
SEQADV 3TDP ARG E 0 UNP Q186B7 EXPRESSION TAG
SEQADV 3TDP ALA E 1 UNP Q186B7 EXPRESSION TAG
SEQRES 1 A 257 ARG ALA HIS LYS GLU THR LEU ASP LYS LEU THR ASN ALA
SEQRES 2 A 257 ALA ILE ASN LYS ILE ASN LEU LEU ASN THR SER LYS VAL
SEQRES 3 A 257 LYS TYR LEU VAL SER SER ALA PHE ALA GLY LEU TYR VAL
SEQRES 4 A 257 GLY ILE GLY ILE LEU LEU ILE PHE THR ILE GLY GLY LEU
SEQRES 5 A 257 LEU THR ASP ALA GLY SER PRO MET THR LYS ILE VAL MET
SEQRES 6 A 257 GLY LEU SER PHE ALA ILE ALA LEU SER LEU VAL ILE MET
SEQRES 7 A 257 THR GLY THR GLU LEU PHE THR GLY ASN ASN MET VAL MET
SEQRES 8 A 257 SER ALA GLY MET LEU ASN LYS GLY VAL SER ILE LYS ASP
SEQRES 9 A 257 THR SER LYS ILE TRP ALA TYR SER TRP VAL GLY ASN LEU
SEQRES 10 A 257 ILE GLY ALA LEU VAL LEU GLY ILE ILE PHE VAL GLY THR
SEQRES 11 A 257 GLY LEU VAL ASP LYS GLY PRO VAL ALA GLU PHE PHE ALA
SEQRES 12 A 257 ASN THR ALA ALA SER LYS ALA SER MET PRO PHE THR ALA
SEQRES 13 A 257 LEU PHE PHE ARG GLY ILE LEU CYS ASN ILE LEU VAL CYS
SEQRES 14 A 257 VAL SER VAL LEU CYS SER PHE ARG THR ASN SER ASP THR
SEQRES 15 A 257 ALA LYS ILE ILE MET ILE PHE LEU CYS LEU PHE ALA PHE
SEQRES 16 A 257 ILE THR SER GLY PHE GLU HIS SER VAL ALA ASN MET THR
SEQRES 17 A 257 ILE TYR SER VAL SER LEU PHE SER PRO THR ILE SER THR
SEQRES 18 A 257 VAL THR ILE GLY GLY ALA ILE TYR ASN LEU VAL ALA VAL
SEQRES 19 A 257 THR LEU GLY ASN ILE VAL GLY GLY ALA LEU PHE MET GLY
SEQRES 20 A 257 LEU GLY THR TYR ILE LEU GLY LYS GLU LYS
SEQRES 1 B 257 ARG ALA HIS LYS GLU THR LEU ASP LYS LEU THR ASN ALA
SEQRES 2 B 257 ALA ILE ASN LYS ILE ASN LEU LEU ASN THR SER LYS VAL
SEQRES 3 B 257 LYS TYR LEU VAL SER SER ALA PHE ALA GLY LEU TYR VAL
SEQRES 4 B 257 GLY ILE GLY ILE LEU LEU ILE PHE THR ILE GLY GLY LEU
SEQRES 5 B 257 LEU THR ASP ALA GLY SER PRO MET THR LYS ILE VAL MET
SEQRES 6 B 257 GLY LEU SER PHE ALA ILE ALA LEU SER LEU VAL ILE MET
SEQRES 7 B 257 THR GLY THR GLU LEU PHE THR GLY ASN ASN MET VAL MET
SEQRES 8 B 257 SER ALA GLY MET LEU ASN LYS GLY VAL SER ILE LYS ASP
SEQRES 9 B 257 THR SER LYS ILE TRP ALA TYR SER TRP VAL GLY ASN LEU
SEQRES 10 B 257 ILE GLY ALA LEU VAL LEU GLY ILE ILE PHE VAL GLY THR
SEQRES 11 B 257 GLY LEU VAL ASP LYS GLY PRO VAL ALA GLU PHE PHE ALA
SEQRES 12 B 257 ASN THR ALA ALA SER LYS ALA SER MET PRO PHE THR ALA
SEQRES 13 B 257 LEU PHE PHE ARG GLY ILE LEU CYS ASN ILE LEU VAL CYS
SEQRES 14 B 257 VAL SER VAL LEU CYS SER PHE ARG THR ASN SER ASP THR
SEQRES 15 B 257 ALA LYS ILE ILE MET ILE PHE LEU CYS LEU PHE ALA PHE
SEQRES 16 B 257 ILE THR SER GLY PHE GLU HIS SER VAL ALA ASN MET THR
SEQRES 17 B 257 ILE TYR SER VAL SER LEU PHE SER PRO THR ILE SER THR
SEQRES 18 B 257 VAL THR ILE GLY GLY ALA ILE TYR ASN LEU VAL ALA VAL
SEQRES 19 B 257 THR LEU GLY ASN ILE VAL GLY GLY ALA LEU PHE MET GLY
SEQRES 20 B 257 LEU GLY THR TYR ILE LEU GLY LYS GLU LYS
SEQRES 1 C 257 ARG ALA HIS LYS GLU THR LEU ASP LYS LEU THR ASN ALA
SEQRES 2 C 257 ALA ILE ASN LYS ILE ASN LEU LEU ASN THR SER LYS VAL
SEQRES 3 C 257 LYS TYR LEU VAL SER SER ALA PHE ALA GLY LEU TYR VAL
SEQRES 4 C 257 GLY ILE GLY ILE LEU LEU ILE PHE THR ILE GLY GLY LEU
SEQRES 5 C 257 LEU THR ASP ALA GLY SER PRO MET THR LYS ILE VAL MET
SEQRES 6 C 257 GLY LEU SER PHE ALA ILE ALA LEU SER LEU VAL ILE MET
SEQRES 7 C 257 THR GLY THR GLU LEU PHE THR GLY ASN ASN MET VAL MET
SEQRES 8 C 257 SER ALA GLY MET LEU ASN LYS GLY VAL SER ILE LYS ASP
SEQRES 9 C 257 THR SER LYS ILE TRP ALA TYR SER TRP VAL GLY ASN LEU
SEQRES 10 C 257 ILE GLY ALA LEU VAL LEU GLY ILE ILE PHE VAL GLY THR
SEQRES 11 C 257 GLY LEU VAL ASP LYS GLY PRO VAL ALA GLU PHE PHE ALA
SEQRES 12 C 257 ASN THR ALA ALA SER LYS ALA SER MET PRO PHE THR ALA
SEQRES 13 C 257 LEU PHE PHE ARG GLY ILE LEU CYS ASN ILE LEU VAL CYS
SEQRES 14 C 257 VAL SER VAL LEU CYS SER PHE ARG THR ASN SER ASP THR
SEQRES 15 C 257 ALA LYS ILE ILE MET ILE PHE LEU CYS LEU PHE ALA PHE
SEQRES 16 C 257 ILE THR SER GLY PHE GLU HIS SER VAL ALA ASN MET THR
SEQRES 17 C 257 ILE TYR SER VAL SER LEU PHE SER PRO THR ILE SER THR
SEQRES 18 C 257 VAL THR ILE GLY GLY ALA ILE TYR ASN LEU VAL ALA VAL
SEQRES 19 C 257 THR LEU GLY ASN ILE VAL GLY GLY ALA LEU PHE MET GLY
SEQRES 20 C 257 LEU GLY THR TYR ILE LEU GLY LYS GLU LYS
SEQRES 1 D 257 ARG ALA HIS LYS GLU THR LEU ASP LYS LEU THR ASN ALA
SEQRES 2 D 257 ALA ILE ASN LYS ILE ASN LEU LEU ASN THR SER LYS VAL
SEQRES 3 D 257 LYS TYR LEU VAL SER SER ALA PHE ALA GLY LEU TYR VAL
SEQRES 4 D 257 GLY ILE GLY ILE LEU LEU ILE PHE THR ILE GLY GLY LEU
SEQRES 5 D 257 LEU THR ASP ALA GLY SER PRO MET THR LYS ILE VAL MET
SEQRES 6 D 257 GLY LEU SER PHE ALA ILE ALA LEU SER LEU VAL ILE MET
SEQRES 7 D 257 THR GLY THR GLU LEU PHE THR GLY ASN ASN MET VAL MET
SEQRES 8 D 257 SER ALA GLY MET LEU ASN LYS GLY VAL SER ILE LYS ASP
SEQRES 9 D 257 THR SER LYS ILE TRP ALA TYR SER TRP VAL GLY ASN LEU
SEQRES 10 D 257 ILE GLY ALA LEU VAL LEU GLY ILE ILE PHE VAL GLY THR
SEQRES 11 D 257 GLY LEU VAL ASP LYS GLY PRO VAL ALA GLU PHE PHE ALA
SEQRES 12 D 257 ASN THR ALA ALA SER LYS ALA SER MET PRO PHE THR ALA
SEQRES 13 D 257 LEU PHE PHE ARG GLY ILE LEU CYS ASN ILE LEU VAL CYS
SEQRES 14 D 257 VAL SER VAL LEU CYS SER PHE ARG THR ASN SER ASP THR
SEQRES 15 D 257 ALA LYS ILE ILE MET ILE PHE LEU CYS LEU PHE ALA PHE
SEQRES 16 D 257 ILE THR SER GLY PHE GLU HIS SER VAL ALA ASN MET THR
SEQRES 17 D 257 ILE TYR SER VAL SER LEU PHE SER PRO THR ILE SER THR
SEQRES 18 D 257 VAL THR ILE GLY GLY ALA ILE TYR ASN LEU VAL ALA VAL
SEQRES 19 D 257 THR LEU GLY ASN ILE VAL GLY GLY ALA LEU PHE MET GLY
SEQRES 20 D 257 LEU GLY THR TYR ILE LEU GLY LYS GLU LYS
SEQRES 1 E 257 ARG ALA HIS LYS GLU THR LEU ASP LYS LEU THR ASN ALA
SEQRES 2 E 257 ALA ILE ASN LYS ILE ASN LEU LEU ASN THR SER LYS VAL
SEQRES 3 E 257 LYS TYR LEU VAL SER SER ALA PHE ALA GLY LEU TYR VAL
SEQRES 4 E 257 GLY ILE GLY ILE LEU LEU ILE PHE THR ILE GLY GLY LEU
SEQRES 5 E 257 LEU THR ASP ALA GLY SER PRO MET THR LYS ILE VAL MET
SEQRES 6 E 257 GLY LEU SER PHE ALA ILE ALA LEU SER LEU VAL ILE MET
SEQRES 7 E 257 THR GLY THR GLU LEU PHE THR GLY ASN ASN MET VAL MET
SEQRES 8 E 257 SER ALA GLY MET LEU ASN LYS GLY VAL SER ILE LYS ASP
SEQRES 9 E 257 THR SER LYS ILE TRP ALA TYR SER TRP VAL GLY ASN LEU
SEQRES 10 E 257 ILE GLY ALA LEU VAL LEU GLY ILE ILE PHE VAL GLY THR
SEQRES 11 E 257 GLY LEU VAL ASP LYS GLY PRO VAL ALA GLU PHE PHE ALA
SEQRES 12 E 257 ASN THR ALA ALA SER LYS ALA SER MET PRO PHE THR ALA
SEQRES 13 E 257 LEU PHE PHE ARG GLY ILE LEU CYS ASN ILE LEU VAL CYS
SEQRES 14 E 257 VAL SER VAL LEU CYS SER PHE ARG THR ASN SER ASP THR
SEQRES 15 E 257 ALA LYS ILE ILE MET ILE PHE LEU CYS LEU PHE ALA PHE
SEQRES 16 E 257 ILE THR SER GLY PHE GLU HIS SER VAL ALA ASN MET THR
SEQRES 17 E 257 ILE TYR SER VAL SER LEU PHE SER PRO THR ILE SER THR
SEQRES 18 E 257 VAL THR ILE GLY GLY ALA ILE TYR ASN LEU VAL ALA VAL
SEQRES 19 E 257 THR LEU GLY ASN ILE VAL GLY GLY ALA LEU PHE MET GLY
SEQRES 20 E 257 LEU GLY THR TYR ILE LEU GLY LYS GLU LYS
HET ZN A 258 1
HET BOG A 267 48
HET BOG B 268 48
HET ZN B 259 1
HET ZN C 258 1
HET BOG D 267 48
HET ZN D 258 1
HET ZN E 258 1
HETNAM ZN ZINC ION
HETNAM BOG OCTYL BETA-D-GLUCOPYRANOSIDE
HETSYN BOG BETA-OCTYLGLUCOSIDE; OCTYL BETA-D-GLUCOSIDE; OCTYL D-
HETSYN 2 BOG GLUCOSIDE; OCTYL GLUCOSIDE
FORMUL 6 ZN 5(ZN 2+)
FORMUL 7 BOG 3(C14 H28 O6)
FORMUL 14 HOH *36(H2 O)
HELIX 1 1 ALA A 1 SER A 23 1 23
HELIX 2 2 SER A 23 ASP A 54 1 32
HELIX 3 3 MET A 59 PHE A 68 1 10
HELIX 4 4 ALA A 69 GLY A 79 1 11
HELIX 5 5 LEU A 82 ASN A 96 1 15
HELIX 6 6 SER A 100 THR A 129 1 30
HELIX 7 7 GLY A 135 SER A 150 1 16
HELIX 8 8 PRO A 152 PHE A 175 1 24
HELIX 9 9 SER A 179 GLY A 198 1 20
HELIX 10 10 HIS A 201 SER A 215 1 15
HELIX 11 11 THR A 222 ALA A 242 1 21
HELIX 12 12 PHE A 244 LEU A 252 1 9
HELIX 13 13 HIS B 2 SER B 23 1 22
HELIX 14 14 SER B 23 ALA B 55 1 33
HELIX 15 15 MET B 59 SER B 67 1 9
HELIX 16 16 PHE B 68 GLY B 79 1 12
HELIX 17 17 LEU B 82 THR B 84 5 3
HELIX 18 18 GLY B 85 ASN B 96 1 12
HELIX 19 19 SER B 100 GLY B 128 1 29
HELIX 20 20 GLY B 135 ALA B 149 1 15
HELIX 21 21 PRO B 152 ARG B 176 1 25
HELIX 22 22 SER B 179 GLY B 198 1 20
HELIX 23 23 HIS B 201 SER B 215 1 15
HELIX 24 24 THR B 222 LEU B 243 1 22
HELIX 25 25 PHE B 244 GLY B 253 1 10
HELIX 26 26 HIS C 2 ASN C 21 1 20
HELIX 27 27 SER C 23 ALA C 55 1 33
HELIX 28 28 MET C 59 PHE C 68 1 10
HELIX 29 29 ALA C 69 GLY C 79 1 11
HELIX 30 30 LEU C 82 ASN C 96 1 15
HELIX 31 31 SER C 100 THR C 129 1 30
HELIX 32 32 GLY C 135 SER C 150 1 16
HELIX 33 33 PRO C 152 SER C 174 1 23
HELIX 34 34 SER C 179 GLY C 198 1 20
HELIX 35 35 HIS C 201 SER C 215 1 15
HELIX 36 36 THR C 222 ALA C 242 1 21
HELIX 37 37 PHE C 244 GLY C 253 1 10
HELIX 38 38 HIS D 2 SER D 23 1 22
HELIX 39 39 SER D 23 ALA D 55 1 33
HELIX 40 40 MET D 59 PHE D 68 1 10
HELIX 41 41 ALA D 69 GLY D 79 1 11
HELIX 42 42 GLY D 85 ASN D 96 1 12
HELIX 43 43 SER D 100 GLY D 128 1 29
HELIX 44 44 GLY D 135 SER D 150 1 16
HELIX 45 45 PRO D 152 SER D 174 1 23
HELIX 46 46 SER D 179 GLY D 198 1 20
HELIX 47 47 HIS D 201 SER D 215 1 15
HELIX 48 48 THR D 222 LEU D 243 1 22
HELIX 49 49 PHE D 244 GLY D 253 1 10
HELIX 50 50 HIS E 2 SER E 23 1 22
HELIX 51 51 SER E 23 ALA E 55 1 33
HELIX 52 52 MET E 59 LEU E 66 1 8
HELIX 53 53 ALA E 69 GLY E 79 1 11
HELIX 54 54 LEU E 82 ASN E 96 1 15
HELIX 55 55 SER E 100 GLY E 128 1 29
HELIX 56 56 GLY E 135 SER E 150 1 16
HELIX 57 57 PRO E 152 THR E 177 1 26
HELIX 58 58 SER E 179 GLY E 198 1 20
HELIX 59 59 HIS E 201 SER E 215 1 15
HELIX 60 60 THR E 222 LEU E 243 1 22
HELIX 61 61 PHE E 244 LEU E 252 1 9
LINK NZ LYS A 3 ZN ZN A 258 1555 1555 2.02
LINK OD2 ASP A 7 ZN ZN A 258 1555 1555 2.48
LINK OD1 ASP A 7 ZN ZN A 258 1555 1555 2.57
LINK NZ LYS B 3 ZN ZN B 259 1555 1555 2.28
LINK OD2 ASP B 7 ZN ZN B 259 1555 1555 2.37
LINK OD1 ASP B 7 ZN ZN B 259 1555 1555 2.66
LINK NZ LYS C 3 ZN ZN C 258 1555 1555 2.30
LINK NZ LYS D 3 ZN ZN D 258 1555 1555 2.06
LINK OD2 ASP D 7 ZN ZN D 258 1555 1555 1.87
LINK NZ LYS E 3 ZN ZN E 258 1555 1555 2.09
LINK OD2 ASP E 7 ZN ZN E 258 1555 1555 2.35
LINK OD1 ASP E 7 ZN ZN E 258 1555 1555 2.52
CRYST1 120.515 162.903 194.104 90.00 90.00 90.00 C 2 2 21 40
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 0.008298 0.000000 0.000000 0.00000
SCALE2 0.000000 0.006139 0.000000 0.00000
SCALE3 0.000000 0.000000 0.005152 0.00000
(ATOM LINES ARE NOT SHOWN.)
END
