HEADER TRANSPORT PROTEIN 13-JUL-11 3SWF
TITLE CNGA1 621-690 CONTAINING CLZ DOMAIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CGMP-GATED CATION CHANNEL ALPHA-1;
COMPND 3 CHAIN: A, B, C;
COMPND 4 FRAGMENT: CLZ DOMAIN (UNP RESIDUES 621-690);
COMPND 5 SYNONYM: CYCLIC NUCLEOTIDE-GATED CATION CHANNEL 1, CYCLIC NUCLEOTIDE-
COMPND 6 GATED CHANNEL ALPHA-1, CNG CHANNEL ALPHA-1, CNG-1, CNG1, CYCLIC
COMPND 7 NUCLEOTIDE-GATED CHANNEL, PHOTORECEPTOR, ROD PHOTORECEPTOR CGMP-GATED
COMPND 8 CHANNEL SUBUNIT ALPHA;
COMPND 9 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS;
SOURCE 3 ORGANISM_COMMON: BOVINE;
SOURCE 4 ORGANISM_TAXID: 9913;
SOURCE 5 GENE: CNCG, CNCG1, CNGA1;
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: PETM11
KEYWDS COILED-COIL, ASSEMBLY DOMAIN, TRANSPORT PROTEIN
EXPDTA X-RAY DIFFRACTION
AUTHOR N.G.SHUART,Y.HAITIN,S.S.CAMP,K.D.BLACK,W.N.ZAGOTTA
REVDAT 2 13-SEP-23 3SWF 1 REMARK SEQADV LINK
REVDAT 1 14-SEP-11 3SWF 0
JRNL AUTH N.G.SHUART,Y.HAITIN,S.S.CAMP,K.D.BLACK,W.N.ZAGOTTA
JRNL TITL MOLECULAR MECHANISM FOR 3:1 SUBUNIT STOICHIOMETRY OF ROD
JRNL TITL 2 CYCLIC NUCLEOTIDE-GATED ION CHANNELS.
JRNL REF NAT COMMUN V. 2 457 2011
JRNL REFN ESSN 2041-1723
JRNL PMID 21878911
JRNL DOI 10.1038/NCOMMS1466
REMARK 2
REMARK 2 RESOLUTION. 2.14 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : PHENIX 1.7_650
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) : 2.14
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 56.56
REMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.000
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.4
REMARK 3 NUMBER OF REFLECTIONS : 15965
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 R VALUE (WORKING + TEST SET) : 0.204
REMARK 3 R VALUE (WORKING SET) : 0.203
REMARK 3 FREE R VALUE : 0.230
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000
REMARK 3 FREE R VALUE TEST SET COUNT : 799
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 56.5747 - 3.8883 1.00 2695 145 0.2115 0.2041
REMARK 3 2 3.8883 - 3.0863 1.00 2576 120 0.1744 0.2161
REMARK 3 3 3.0863 - 2.6962 1.00 2502 144 0.1932 0.2275
REMARK 3 4 2.6962 - 2.4497 1.00 2497 135 0.1961 0.2793
REMARK 3 5 2.4497 - 2.2741 1.00 2504 116 0.2205 0.2351
REMARK 3 6 2.2741 - 2.1400 0.96 2392 139 0.2585 0.3113
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL
REMARK 3 SOLVENT RADIUS : 0.90
REMARK 3 SHRINKAGE RADIUS : 0.61
REMARK 3 K_SOL : 0.37
REMARK 3 B_SOL : 44.64
REMARK 3
REMARK 3 ERROR ESTIMATES.
REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.230
REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 20.650
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 26.15
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 29.37
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : 10.04200
REMARK 3 B22 (A**2) : 9.24900
REMARK 3 B33 (A**2) : 0.35760
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 : 0.007 1349
REMARK 3 ANGLE : 0.953 1799
REMARK 3 CHIRALITY : 0.063 213
REMARK 3 PLANARITY : 0.003 223
REMARK 3 DIHEDRAL : 13.779 539
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : 19
REMARK 3 TLS GROUP : 1
REMARK 3 SELECTION: (CHAIN A AND RESID 2:10)
REMARK 3 ORIGIN FOR THE GROUP (A): 27.6522 71.0589 -1.7854
REMARK 3 T TENSOR
REMARK 3 T11: 0.2990 T22: 0.1166
REMARK 3 T33: 0.2175 T12: 0.0633
REMARK 3 T13: -0.0043 T23: 0.0670
REMARK 3 L TENSOR
REMARK 3 L11: 0.1471 L22: 0.6495
REMARK 3 L33: 0.1297 L12: -0.0718
REMARK 3 L13: 0.0923 L23: 0.1629
REMARK 3 S TENSOR
REMARK 3 S11: 0.0906 S12: 0.0414 S13: -0.1076
REMARK 3 S21: -0.1889 S22: -0.0448 S23: -0.1226
REMARK 3 S31: 0.0669 S32: 0.0152 S33: 0.0168
REMARK 3 TLS GROUP : 2
REMARK 3 SELECTION: (CHAIN A AND RESID 11:28)
REMARK 3 ORIGIN FOR THE GROUP (A): 31.1834 58.4789 11.0352
REMARK 3 T TENSOR
REMARK 3 T11: 0.0435 T22: 0.1216
REMARK 3 T33: 0.0929 T12: -0.0286
REMARK 3 T13: 0.0052 T23: 0.0247
REMARK 3 L TENSOR
REMARK 3 L11: 0.0005 L22: 0.1193
REMARK 3 L33: 0.4590 L12: -0.0216
REMARK 3 L13: -0.0350 L23: 0.2340
REMARK 3 S TENSOR
REMARK 3 S11: -0.1218 S12: 0.2444 S13: 0.0166
REMARK 3 S21: -0.1287 S22: 0.0851 S23: 0.0129
REMARK 3 S31: -0.1020 S32: -0.1306 S33: -0.0618
REMARK 3 TLS GROUP : 3
REMARK 3 SELECTION: (CHAIN A AND RESID 29:33)
REMARK 3 ORIGIN FOR THE GROUP (A): 31.3281 45.6991 22.9248
REMARK 3 T TENSOR
REMARK 3 T11: 0.0915 T22: 0.2185
REMARK 3 T33: 0.1535 T12: 0.0432
REMARK 3 T13: 0.0300 T23: 0.1082
REMARK 3 L TENSOR
REMARK 3 L11: 0.0283 L22: 0.0479
REMARK 3 L33: 0.3104 L12: -0.0292
REMARK 3 L13: -0.0338 L23: -0.0369
REMARK 3 S TENSOR
REMARK 3 S11: -0.0087 S12: 0.0100 S13: 0.0008
REMARK 3 S21: -0.0118 S22: -0.0036 S23: -0.0092
REMARK 3 S31: 0.0238 S32: -0.0380 S33: -0.1094
REMARK 3 TLS GROUP : 4
REMARK 3 SELECTION: (CHAIN A AND RESID 34:38)
REMARK 3 ORIGIN FOR THE GROUP (A): 30.9308 38.7844 25.5864
REMARK 3 T TENSOR
REMARK 3 T11: 0.1436 T22: 0.1866
REMARK 3 T33: 0.1430 T12: 0.0278
REMARK 3 T13: 0.1193 T23: 0.1038
REMARK 3 L TENSOR
REMARK 3 L11: 0.0276 L22: 0.0090
REMARK 3 L33: 0.0032 L12: -0.0157
REMARK 3 L13: 0.0095 L23: -0.0057
REMARK 3 S TENSOR
REMARK 3 S11: -0.0431 S12: 0.0092 S13: -0.0467
REMARK 3 S21: 0.0085 S22: 0.0095 S23: -0.0123
REMARK 3 S31: 0.0440 S32: -0.0240 S33: -0.0810
REMARK 3 TLS GROUP : 5
REMARK 3 SELECTION: (CHAIN A AND RESID 39:46)
REMARK 3 ORIGIN FOR THE GROUP (A): 31.0703 31.2027 31.0954
REMARK 3 T TENSOR
REMARK 3 T11: 0.1179 T22: 0.2148
REMARK 3 T33: 0.1986 T12: 0.0226
REMARK 3 T13: 0.0751 T23: 0.2181
REMARK 3 L TENSOR
REMARK 3 L11: 0.0173 L22: 0.1507
REMARK 3 L33: 0.0336 L12: -0.0079
REMARK 3 L13: 0.0245 L23: -0.0124
REMARK 3 S TENSOR
REMARK 3 S11: 0.0239 S12: 0.0432 S13: 0.0241
REMARK 3 S21: -0.0390 S22: -0.0082 S23: -0.0537
REMARK 3 S31: 0.0022 S32: -0.0004 S33: 0.1137
REMARK 3 TLS GROUP : 6
REMARK 3 SELECTION: (CHAIN A AND RESID 47:58)
REMARK 3 ORIGIN FOR THE GROUP (A): 24.4676 19.3605 37.3356
REMARK 3 T TENSOR
REMARK 3 T11: 0.0926 T22: 0.1402
REMARK 3 T33: 0.1954 T12: -0.0089
REMARK 3 T13: 0.0180 T23: 0.0812
REMARK 3 L TENSOR
REMARK 3 L11: 0.1076 L22: 0.0060
REMARK 3 L33: 0.0467 L12: -0.0236
REMARK 3 L13: -0.0701 L23: 0.0147
REMARK 3 S TENSOR
REMARK 3 S11: -0.0358 S12: 0.0342 S13: -0.0912
REMARK 3 S21: -0.0149 S22: 0.0604 S23: 0.1228
REMARK 3 S31: 0.0629 S32: -0.1130 S33: 0.0182
REMARK 3 TLS GROUP : 7
REMARK 3 SELECTION: (CHAIN B AND RESID 1:8)
REMARK 3 ORIGIN FOR THE GROUP (A): 26.7353 65.4040 -9.7037
REMARK 3 T TENSOR
REMARK 3 T11: 0.5077 T22: 0.2689
REMARK 3 T33: 0.1913 T12: -0.0560
REMARK 3 T13: 0.0310 T23: -0.0819
REMARK 3 L TENSOR
REMARK 3 L11: 0.0055 L22: 0.0011
REMARK 3 L33: 0.0027 L12: 0.0021
REMARK 3 L13: -0.0034 L23: -0.0012
REMARK 3 S TENSOR
REMARK 3 S11: 0.0422 S12: 0.1361 S13: -0.0647
REMARK 3 S21: -0.0777 S22: -0.0029 S23: -0.0190
REMARK 3 S31: -0.0977 S32: 0.0327 S33: 0.0175
REMARK 3 TLS GROUP : 8
REMARK 3 SELECTION: (CHAIN B AND RESID 9:20)
REMARK 3 ORIGIN FOR THE GROUP (A): 23.2020 57.0325 0.2382
REMARK 3 T TENSOR
REMARK 3 T11: 0.2166 T22: 0.1955
REMARK 3 T33: 0.1200 T12: -0.0206
REMARK 3 T13: 0.0328 T23: -0.0170
REMARK 3 L TENSOR
REMARK 3 L11: 0.0041 L22: 0.0883
REMARK 3 L33: 0.0630 L12: 0.0199
REMARK 3 L13: -0.0035 L23: -0.0399
REMARK 3 S TENSOR
REMARK 3 S11: -0.0536 S12: -0.0143 S13: -0.0322
REMARK 3 S21: -0.0301 S22: 0.0159 S23: 0.0591
REMARK 3 S31: 0.0761 S32: 0.0332 S33: 0.0135
REMARK 3 TLS GROUP : 9
REMARK 3 SELECTION: (CHAIN B AND RESID 21:28)
REMARK 3 ORIGIN FOR THE GROUP (A): 22.0535 47.2549 10.6338
REMARK 3 T TENSOR
REMARK 3 T11: 0.4937 T22: 0.2756
REMARK 3 T33: 0.1276 T12: -0.0937
REMARK 3 T13: -0.0996 T23: 0.1410
REMARK 3 L TENSOR
REMARK 3 L11: 0.0270 L22: 0.0065
REMARK 3 L33: 0.0327 L12: -0.0108
REMARK 3 L13: -0.0060 L23: -0.0056
REMARK 3 S TENSOR
REMARK 3 S11: -0.0265 S12: -0.0010 S13: 0.0128
REMARK 3 S21: 0.0086 S22: -0.0142 S23: -0.0318
REMARK 3 S31: -0.0351 S32: 0.0362 S33: -0.0599
REMARK 3 TLS GROUP : 10
REMARK 3 SELECTION: (CHAIN B AND RESID 29:33)
REMARK 3 ORIGIN FOR THE GROUP (A): 22.1390 40.9805 18.9714
REMARK 3 T TENSOR
REMARK 3 T11: 0.4449 T22: 0.3051
REMARK 3 T33: 0.2895 T12: -0.0206
REMARK 3 T13: -0.0674 T23: 0.1712
REMARK 3 L TENSOR
REMARK 3 L11: 0.2512 L22: 0.5982
REMARK 3 L33: 0.4665 L12: 0.1697
REMARK 3 L13: 0.0623 L23: 0.0001
REMARK 3 S TENSOR
REMARK 3 S11: -0.0309 S12: 0.0042 S13: 0.0227
REMARK 3 S21: 0.0601 S22: -0.0036 S23: -0.0349
REMARK 3 S31: -0.0073 S32: 0.0894 S33: 0.0470
REMARK 3 TLS GROUP : 11
REMARK 3 SELECTION: (CHAIN B AND RESID 34:38)
REMARK 3 ORIGIN FOR THE GROUP (A): 19.8170 38.2272 26.0344
REMARK 3 T TENSOR
REMARK 3 T11: 0.3090 T22: 0.2216
REMARK 3 T33: 0.2847 T12: 0.0272
REMARK 3 T13: -0.0276 T23: 0.1827
REMARK 3 L TENSOR
REMARK 3 L11: 0.0396 L22: 0.0698
REMARK 3 L33: 0.1284 L12: 0.0367
REMARK 3 L13: 0.0341 L23: -0.0276
REMARK 3 S TENSOR
REMARK 3 S11: -0.0019 S12: -0.0044 S13: -0.0233
REMARK 3 S21: -0.0990 S22: -0.0078 S23: 0.0211
REMARK 3 S31: -0.1877 S32: -0.0252 S33: 0.0257
REMARK 3 TLS GROUP : 12
REMARK 3 SELECTION: (CHAIN B AND RESID 39:48)
REMARK 3 ORIGIN FOR THE GROUP (A): 20.1464 31.3889 35.1618
REMARK 3 T TENSOR
REMARK 3 T11: 0.1358 T22: 0.1689
REMARK 3 T33: 0.2171 T12: 0.0706
REMARK 3 T13: 0.0243 T23: 0.1795
REMARK 3 L TENSOR
REMARK 3 L11: 0.0322 L22: 0.0298
REMARK 3 L33: 0.2451 L12: 0.0079
REMARK 3 L13: -0.0873 L23: -0.0465
REMARK 3 S TENSOR
REMARK 3 S11: -0.0575 S12: -0.0764 S13: -0.0500
REMARK 3 S21: 0.0540 S22: 0.0905 S23: 0.1101
REMARK 3 S31: 0.0645 S32: -0.0714 S33: -0.0877
REMARK 3 TLS GROUP : 13
REMARK 3 SELECTION: (CHAIN B AND RESID 49:61)
REMARK 3 ORIGIN FOR THE GROUP (A): 23.2908 27.6869 48.8845
REMARK 3 T TENSOR
REMARK 3 T11: 0.0728 T22: 0.1635
REMARK 3 T33: 0.1164 T12: -0.0144
REMARK 3 T13: 0.0330 T23: 0.0743
REMARK 3 L TENSOR
REMARK 3 L11: 0.0204 L22: 0.0338
REMARK 3 L33: 0.0305 L12: 0.0005
REMARK 3 L13: 0.0234 L23: 0.0137
REMARK 3 S TENSOR
REMARK 3 S11: -0.0555 S12: 0.0035 S13: -0.0071
REMARK 3 S21: -0.0049 S22: -0.0195 S23: -0.0007
REMARK 3 S31: 0.0391 S32: -0.0065 S33: -0.2850
REMARK 3 TLS GROUP : 14
REMARK 3 SELECTION: (CHAIN C AND RESID 3:9)
REMARK 3 ORIGIN FOR THE GROUP (A): 17.7444 68.2320 -2.8164
REMARK 3 T TENSOR
REMARK 3 T11: 0.2161 T22: 0.2428
REMARK 3 T33: 0.0867 T12: 0.0706
REMARK 3 T13: 0.0287 T23: 0.0226
REMARK 3 L TENSOR
REMARK 3 L11: 0.0410 L22: 0.0367
REMARK 3 L33: 0.0060 L12: 0.0073
REMARK 3 L13: -0.0060 L23: -0.0149
REMARK 3 S TENSOR
REMARK 3 S11: 0.0374 S12: -0.0521 S13: -0.0083
REMARK 3 S21: 0.0509 S22: -0.0513 S23: -0.0052
REMARK 3 S31: 0.0877 S32: 0.0044 S33: 0.0096
REMARK 3 TLS GROUP : 15
REMARK 3 SELECTION: (CHAIN C AND RESID 10:19)
REMARK 3 ORIGIN FOR THE GROUP (A): 18.6383 63.7402 7.1812
REMARK 3 T TENSOR
REMARK 3 T11: 0.0659 T22: 0.1216
REMARK 3 T33: 0.0942 T12: 0.0433
REMARK 3 T13: 0.0176 T23: -0.0138
REMARK 3 L TENSOR
REMARK 3 L11: 0.0637 L22: 0.1295
REMARK 3 L33: 0.0332 L12: 0.0661
REMARK 3 L13: 0.0152 L23: -0.0257
REMARK 3 S TENSOR
REMARK 3 S11: -0.0094 S12: -0.0767 S13: 0.0058
REMARK 3 S21: 0.0206 S22: 0.0262 S23: -0.1008
REMARK 3 S31: -0.0273 S32: -0.0413 S33: 0.0432
REMARK 3 TLS GROUP : 16
REMARK 3 SELECTION: (CHAIN C AND RESID 20:25)
REMARK 3 ORIGIN FOR THE GROUP (A): 20.4314 57.9458 17.7405
REMARK 3 T TENSOR
REMARK 3 T11: 0.0760 T22: 0.2303
REMARK 3 T33: 0.1964 T12: 0.0265
REMARK 3 T13: 0.0111 T23: 0.0212
REMARK 3 L TENSOR
REMARK 3 L11: 0.1701 L22: 0.0519
REMARK 3 L33: 0.1552 L12: -0.0717
REMARK 3 L13: -0.0194 L23: 0.0657
REMARK 3 S TENSOR
REMARK 3 S11: -0.0540 S12: 0.0236 S13: -0.0341
REMARK 3 S21: 0.0001 S22: -0.0405 S23: -0.0932
REMARK 3 S31: 0.0110 S32: 0.0447 S33: -0.0666
REMARK 3 TLS GROUP : 17
REMARK 3 SELECTION: (CHAIN C AND RESID 26:37)
REMARK 3 ORIGIN FOR THE GROUP (A): 22.7358 48.5366 27.6772
REMARK 3 T TENSOR
REMARK 3 T11: 0.2314 T22: 0.2661
REMARK 3 T33: 0.1892 T12: 0.1077
REMARK 3 T13: 0.0943 T23: 0.0972
REMARK 3 L TENSOR
REMARK 3 L11: 0.0404 L22: 0.4993
REMARK 3 L33: 0.0506 L12: 0.0938
REMARK 3 L13: 0.0137 L23: -0.0862
REMARK 3 S TENSOR
REMARK 3 S11: 0.0018 S12: -0.0233 S13: -0.0638
REMARK 3 S21: 0.0404 S22: -0.0887 S23: -0.0690
REMARK 3 S31: -0.0078 S32: -0.0778 S33: 0.0174
REMARK 3 TLS GROUP : 18
REMARK 3 SELECTION: (CHAIN C AND RESID 38:43)
REMARK 3 ORIGIN FOR THE GROUP (A): 26.7096 40.9604 37.2447
REMARK 3 T TENSOR
REMARK 3 T11: 0.2500 T22: 0.0921
REMARK 3 T33: 0.2139 T12: 0.0398
REMARK 3 T13: 0.0684 T23: 0.1505
REMARK 3 L TENSOR
REMARK 3 L11: 0.3002 L22: 0.0321
REMARK 3 L33: 0.0724 L12: 0.0227
REMARK 3 L13: -0.0988 L23: 0.0269
REMARK 3 S TENSOR
REMARK 3 S11: 0.0198 S12: -0.0338 S13: 0.0098
REMARK 3 S21: 0.0873 S22: 0.0152 S23: 0.0052
REMARK 3 S31: -0.0449 S32: -0.0349 S33: 0.0409
REMARK 3 TLS GROUP : 19
REMARK 3 SELECTION: (CHAIN C AND RESID 44:52)
REMARK 3 ORIGIN FOR THE GROUP (A): 32.6409 32.6929 42.2608
REMARK 3 T TENSOR
REMARK 3 T11: 0.1280 T22: 0.2481
REMARK 3 T33: 0.2305 T12: 0.0909
REMARK 3 T13: -0.0182 T23: 0.1241
REMARK 3 L TENSOR
REMARK 3 L11: 0.1563 L22: 0.2118
REMARK 3 L33: 0.0001 L12: -0.1822
REMARK 3 L13: 0.0014 L23: 0.0000
REMARK 3 S TENSOR
REMARK 3 S11: -0.1325 S12: -0.0651 S13: 0.1122
REMARK 3 S21: 0.0161 S22: 0.0045 S23: -0.0246
REMARK 3 S31: -0.1205 S32: 0.0458 S33: -0.0302
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 3SWF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-JUL-11.
REMARK 100 THE DEPOSITION ID IS D_1000066736.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 21-OCT-10
REMARK 200 TEMPERATURE (KELVIN) : 77
REMARK 200 PH : 7.5
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : ALS
REMARK 200 BEAMLINE : 8.2.1
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.9791
REMARK 200 MONOCHROMATOR : DOUBLE CRYSTAL SI(111)
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315R
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM
REMARK 200 DATA SCALING SOFTWARE : SCALA 3.3.16
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 16022
REMARK 200 RESOLUTION RANGE HIGH (A) : 2.140
REMARK 200 RESOLUTION RANGE LOW (A) : 56.555
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 99.5
REMARK 200 DATA REDUNDANCY : 6.800
REMARK 200 R MERGE (I) : 0.14900
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 7.6000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.14
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.26
REMARK 200 COMPLETENESS FOR SHELL (%) : 96.9
REMARK 200 DATA REDUNDANCY IN SHELL : 4.80
REMARK 200 R MERGE FOR SHELL (I) : 0.77500
REMARK 200 R SYM FOR SHELL (I) : 0.77500
REMARK 200 <I/SIGMA(I)> FOR SHELL : 0.700
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: PHASER
REMARK 200 STARTING MODEL: PDB ENTRY 3L36
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 55.86
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.79
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 18.2% W/V PEG3350, 45 MM ZINC ACETATE,
REMARK 280 9 MM COBALT CHLORIDE, PH 7.5, VAPOR DIFFUSION, SITTING DROP,
REMARK 280 TEMPERATURE 293K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X+1/2,-Y,Z+1/2
REMARK 290 3555 -X,Y+1/2,-Z+1/2
REMARK 290 4555 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 16.00500
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 56.55500
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 38.35500
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 56.55500
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 16.00500
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 38.35500
REMARK 290 SMTRY3 4 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: TRIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 6020 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 10790 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -91.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C
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 ALA A 2
REMARK 465 MET A 3
REMARK 465 GLU A 60
REMARK 465 GLY A 61
REMARK 465 SER A 62
REMARK 465 GLY A 63
REMARK 465 THR A 64
REMARK 465 GLU A 65
REMARK 465 SER A 66
REMARK 465 GLY A 67
REMARK 465 PRO A 68
REMARK 465 THR A 69
REMARK 465 ASP A 70
REMARK 465 SER A 71
REMARK 465 THR A 72
REMARK 465 GLN A 73
REMARK 465 ASP A 74
REMARK 465 GLY B 1
REMARK 465 ALA B 2
REMARK 465 GLY B 61
REMARK 465 SER B 62
REMARK 465 GLY B 63
REMARK 465 THR B 64
REMARK 465 GLU B 65
REMARK 465 SER B 66
REMARK 465 GLY B 67
REMARK 465 PRO B 68
REMARK 465 THR B 69
REMARK 465 ASP B 70
REMARK 465 SER B 71
REMARK 465 THR B 72
REMARK 465 GLN B 73
REMARK 465 ASP B 74
REMARK 465 GLY C 1
REMARK 465 ALA C 2
REMARK 465 MET C 3
REMARK 465 GLU C 55
REMARK 465 PHE C 56
REMARK 465 SER C 57
REMARK 465 ALA C 58
REMARK 465 ILE C 59
REMARK 465 GLU C 60
REMARK 465 GLY C 61
REMARK 465 SER C 62
REMARK 465 GLY C 63
REMARK 465 THR C 64
REMARK 465 GLU C 65
REMARK 465 SER C 66
REMARK 465 GLY C 67
REMARK 465 PRO C 68
REMARK 465 THR C 69
REMARK 465 ASP C 70
REMARK 465 SER C 71
REMARK 465 THR C 72
REMARK 465 GLN C 73
REMARK 465 ASP C 74
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 GLU A 7 CG CD OE1 OE2
REMARK 470 ILE A 59 CG1 CG2 CD1
REMARK 470 LEU B 27 CD1 CD2
REMARK 470 GLU B 31 CG CD OE1 OE2
REMARK 470 GLU C 6 CG CD OE1 OE2
REMARK 470 GLU C 7 CG CD OE1 OE2
REMARK 470 LYS C 43 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 O HOH A 100 O HOH A 110 2.07
REMARK 500 O HOH C 125 O HOH C 128 2.07
REMARK 500 O HOH C 103 O HOH C 104 2.11
REMARK 500 O HOH A 83 O HOH C 76 2.18
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 75 ZN
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 GLU A 55 OE2
REMARK 620 2 GLU B 55 OE2 106.0
REMARK 620 3 HOH B 96 O 93.8 104.6
REMARK 620 N 1 2
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 ZN B 75 ZN
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 GLU B 13 OE2
REMARK 620 2 ASP B 17 OD2 113.3
REMARK 620 N 1
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 75
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN B 75
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 3SWY RELATED DB: PDB
REMARK 900 CNGA3 626-672 CONTAINING CLZ DOMAIN
DBREF 3SWF A 5 74 UNP Q00194 CNGA1_BOVIN 621 690
DBREF 3SWF B 5 74 UNP Q00194 CNGA1_BOVIN 621 690
DBREF 3SWF C 5 74 UNP Q00194 CNGA1_BOVIN 621 690
SEQADV 3SWF GLY A 1 UNP Q00194 EXPRESSION TAG
SEQADV 3SWF ALA A 2 UNP Q00194 EXPRESSION TAG
SEQADV 3SWF MET A 3 UNP Q00194 EXPRESSION TAG
SEQADV 3SWF GLY A 4 UNP Q00194 EXPRESSION TAG
SEQADV 3SWF GLY B 1 UNP Q00194 EXPRESSION TAG
SEQADV 3SWF ALA B 2 UNP Q00194 EXPRESSION TAG
SEQADV 3SWF MET B 3 UNP Q00194 EXPRESSION TAG
SEQADV 3SWF GLY B 4 UNP Q00194 EXPRESSION TAG
SEQADV 3SWF GLY C 1 UNP Q00194 EXPRESSION TAG
SEQADV 3SWF ALA C 2 UNP Q00194 EXPRESSION TAG
SEQADV 3SWF MET C 3 UNP Q00194 EXPRESSION TAG
SEQADV 3SWF GLY C 4 UNP Q00194 EXPRESSION TAG
SEQRES 1 A 74 GLY ALA MET GLY LEU GLU GLU LYS VAL THR ARG MET GLU
SEQRES 2 A 74 SER SER VAL ASP LEU LEU GLN THR ARG PHE ALA ARG ILE
SEQRES 3 A 74 LEU ALA GLU TYR GLU SER MET GLN GLN LYS LEU LYS GLN
SEQRES 4 A 74 ARG LEU THR LYS VAL GLU LYS PHE LEU LYS PRO LEU ILE
SEQRES 5 A 74 ASP THR GLU PHE SER ALA ILE GLU GLY SER GLY THR GLU
SEQRES 6 A 74 SER GLY PRO THR ASP SER THR GLN ASP
SEQRES 1 B 74 GLY ALA MET GLY LEU GLU GLU LYS VAL THR ARG MET GLU
SEQRES 2 B 74 SER SER VAL ASP LEU LEU GLN THR ARG PHE ALA ARG ILE
SEQRES 3 B 74 LEU ALA GLU TYR GLU SER MET GLN GLN LYS LEU LYS GLN
SEQRES 4 B 74 ARG LEU THR LYS VAL GLU LYS PHE LEU LYS PRO LEU ILE
SEQRES 5 B 74 ASP THR GLU PHE SER ALA ILE GLU GLY SER GLY THR GLU
SEQRES 6 B 74 SER GLY PRO THR ASP SER THR GLN ASP
SEQRES 1 C 74 GLY ALA MET GLY LEU GLU GLU LYS VAL THR ARG MET GLU
SEQRES 2 C 74 SER SER VAL ASP LEU LEU GLN THR ARG PHE ALA ARG ILE
SEQRES 3 C 74 LEU ALA GLU TYR GLU SER MET GLN GLN LYS LEU LYS GLN
SEQRES 4 C 74 ARG LEU THR LYS VAL GLU LYS PHE LEU LYS PRO LEU ILE
SEQRES 5 C 74 ASP THR GLU PHE SER ALA ILE GLU GLY SER GLY THR GLU
SEQRES 6 C 74 SER GLY PRO THR ASP SER THR GLN ASP
HET ZN A 75 1
HET ZN B 75 1
HETNAM ZN ZINC ION
FORMUL 4 ZN 2(ZN 2+)
FORMUL 6 HOH *136(H2 O)
HELIX 1 1 GLY A 4 SER A 57 1 54
HELIX 2 2 MET B 3 PHE B 56 1 54
HELIX 3 3 SER B 57 GLU B 60 5 4
HELIX 4 4 GLY C 4 LYS C 49 1 46
LINK OE2 GLU A 55 ZN ZN A 75 1555 1555 2.34
LINK ZN ZN A 75 OE2 GLU B 55 1555 1555 2.04
LINK ZN ZN A 75 O HOH B 96 1555 1555 2.18
LINK OE2 GLU B 13 ZN ZN B 75 1555 1555 2.00
LINK OD2 ASP B 17 ZN ZN B 75 1555 1555 2.07
CISPEP 1 LYS C 49 PRO C 50 0 -0.67
SITE 1 AC1 4 GLU A 55 GLU B 7 GLU B 55 HOH B 96
SITE 1 AC2 4 GLU A 13 ASP A 17 GLU B 13 ASP B 17
CRYST1 32.010 76.710 113.110 90.00 90.00 90.00 P 21 21 21 12
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 0.031240 0.000000 0.000000 0.00000
SCALE2 0.000000 0.013036 0.000000 0.00000
SCALE3 0.000000 0.000000 0.008841 0.00000
(ATOM LINES ARE NOT SHOWN.)
END
