REMARK 2 REMARK 2 RESOLUTION. 2.20 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: DEV_271) REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE- REMARK 3 : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO, REMARK 3 : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL REMARK 3 : MORIARTY,REETAL PAI,RANDY READ,JANE REMARK 3 : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM REMARK 3 : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH, REMARK 3 : LAURENT STORONI,TOM TERWILLIGER,PETER REMARK 3 : ZWART REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 40.60 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.130 REMARK 3 COMPLETENESS FOR RANGE (%) : 93.7 REMARK 3 NUMBER OF REFLECTIONS : 24245 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.187 REMARK 3 R VALUE (WORKING SET) : 0.181 REMARK 3 FREE R VALUE : 0.253 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 8.190 REMARK 3 FREE R VALUE TEST SET COUNT : 1986 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 40.6065 - 5.2987 0.93 1711 154 0.1799 0.2017 REMARK 3 2 5.2987 - 4.2071 0.94 1631 143 0.1273 0.2097 REMARK 3 3 4.2071 - 3.6757 0.91 1558 138 0.1613 0.2212 REMARK 3 4 3.6757 - 3.3398 0.91 1549 138 0.1676 0.2462 REMARK 3 5 3.3398 - 3.1005 0.91 1551 138 0.1799 0.2742 REMARK 3 6 3.1005 - 2.9178 0.91 1541 138 0.1789 0.2551 REMARK 3 7 2.9178 - 2.7717 0.93 1571 141 0.1809 0.2453 REMARK 3 8 2.7717 - 2.6511 0.93 1571 142 0.1856 0.2670 REMARK 3 9 2.6511 - 2.5490 0.94 1559 138 0.1938 0.2651 REMARK 3 10 2.5490 - 2.4611 0.94 1570 140 0.2045 0.3092 REMARK 3 11 2.4611 - 2.3841 0.96 1612 146 0.2092 0.2951 REMARK 3 12 2.3841 - 2.3160 0.96 1604 145 0.2158 0.3158 REMARK 3 13 2.3160 - 2.2550 0.96 1617 141 0.2112 0.3268 REMARK 3 14 2.2550 - 2.2000 0.97 1614 144 0.2088 0.2787 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 : 0.34 REMARK 3 B_SOL : 40.95 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.330 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 24.030 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) : -2.78260 REMARK 3 B22 (A**2) : 0.22540 REMARK 3 B33 (A**2) : 2.55730 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 : 0.009 3525 REMARK 3 ANGLE : 1.117 4786 REMARK 3 CHIRALITY : 0.070 534 REMARK 3 PLANARITY : 0.012 606 REMARK 3 DIHEDRAL : 16.744 1243 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 23 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: (CHAIN A AND RESID 0:13) REMARK 3 ORIGIN FOR THE GROUP (A): -31.3641 -18.2377 -6.1504 REMARK 3 T TENSOR REMARK 3 T11: 0.1820 T22: 0.2140 REMARK 3 T33: 0.1845 T12: 0.0485 REMARK 3 T13: 0.0074 T23: -0.0102 REMARK 3 L TENSOR REMARK 3 L11: 2.9509 L22: 8.4988 REMARK 3 L33: 3.0356 L12: 2.5796 REMARK 3 L13: -2.8311 L23: -4.4135 REMARK 3 S TENSOR REMARK 3 S11: 0.4647 S12: -0.4188 S13: 0.4830 REMARK 3 S21: 0.7705 S22: -0.2822 S23: 0.6938 REMARK 3 S31: -0.6522 S32: 0.4817 S33: -0.2082 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: (CHAIN A AND RESID 16:23) REMARK 3 ORIGIN FOR THE GROUP (A): -34.3417 -29.5824 -5.4506 REMARK 3 T TENSOR REMARK 3 T11: 0.1819 T22: 0.2041 REMARK 3 T33: 0.2147 T12: -0.0427 REMARK 3 T13: -0.0044 T23: 0.0235 REMARK 3 L TENSOR REMARK 3 L11: 3.5252 L22: 0.1283 REMARK 3 L33: 5.4626 L12: -0.3185 REMARK 3 L13: 2.0263 L23: -0.7052 REMARK 3 S TENSOR REMARK 3 S11: 0.2857 S12: -0.2672 S13: -0.6871 REMARK 3 S21: 0.2241 S22: 0.1499 S23: 0.1759 REMARK 3 S31: 0.4448 S32: -0.1605 S33: -0.3043 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: (CHAIN A AND RESID 24:30C) REMARK 3 ORIGIN FOR THE GROUP (A): -36.2359 -14.4024 -21.3947 REMARK 3 T TENSOR REMARK 3 T11: 0.1579 T22: 0.2448 REMARK 3 T33: 0.2783 T12: 0.0468 REMARK 3 T13: 0.0144 T23: 0.0617 REMARK 3 L TENSOR REMARK 3 L11: 3.3010 L22: 0.8103 REMARK 3 L33: 1.3393 L12: 1.2810 REMARK 3 L13: -1.3568 L23: -0.0031 REMARK 3 S TENSOR REMARK 3 S11: -0.2014 S12: 0.7238 S13: 0.7761 REMARK 3 S21: -0.0859 S22: 0.0073 S23: 0.2619 REMARK 3 S31: -0.1387 S32: -0.4296 S33: 0.2098 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: (CHAIN A AND RESID 30D:74) REMARK 3 ORIGIN FOR THE GROUP (A): -27.9594 -26.6879 -16.3553 REMARK 3 T TENSOR REMARK 3 T11: 0.0904 T22: 0.0828 REMARK 3 T33: 0.1449 T12: -0.0181 REMARK 3 T13: 0.0199 T23: 0.0251 REMARK 3 L TENSOR REMARK 3 L11: 0.9626 L22: 1.1443 REMARK 3 L33: 1.6201 L12: 0.4662 REMARK 3 L13: -0.3849 L23: 0.0898 REMARK 3 S TENSOR REMARK 3 S11: -0.1116 S12: 0.0504 S13: -0.1831 REMARK 3 S21: -0.0010 S22: 0.1397 S23: 0.1608 REMARK 3 S31: 0.1225 S32: -0.0894 S33: -0.0222 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: (CHAIN A AND RESID 75:105) REMARK 3 ORIGIN FOR THE GROUP (A): -26.1034 -23.3968 -9.7775 REMARK 3 T TENSOR REMARK 3 T11: 0.0924 T22: 0.0819 REMARK 3 T33: 0.1727 T12: -0.0079 REMARK 3 T13: 0.0084 T23: 0.0114 REMARK 3 L TENSOR REMARK 3 L11: 0.5103 L22: 2.6890 REMARK 3 L33: 1.3690 L12: 0.2337 REMARK 3 L13: 0.4553 L23: -0.0628 REMARK 3 S TENSOR REMARK 3 S11: -0.0829 S12: -0.0374 S13: -0.0019 REMARK 3 S21: 0.4789 S22: 0.0396 S23: -0.2444 REMARK 3 S31: -0.0956 S32: -0.1740 S33: 0.1680 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: (CHAIN A AND RESID 106:141) REMARK 3 ORIGIN FOR THE GROUP (A): -15.4002 -22.2222 20.7969 REMARK 3 T TENSOR REMARK 3 T11: 0.1549 T22: 0.2882 REMARK 3 T33: 0.2008 T12: -0.0165 REMARK 3 T13: 0.0187 T23: 0.0178 REMARK 3 L TENSOR REMARK 3 L11: 1.3398 L22: 0.2460 REMARK 3 L33: 0.8145 L12: 0.2916 REMARK 3 L13: -0.3489 L23: -0.4907 REMARK 3 S TENSOR REMARK 3 S11: 0.0649 S12: -0.3796 S13: -0.0955 REMARK 3 S21: 0.0551 S22: 0.1372 S23: 0.0803 REMARK 3 S31: -0.1228 S32: 0.0250 S33: -0.1720 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: (CHAIN A AND RESID 142:147) REMARK 3 ORIGIN FOR THE GROUP (A): -25.8008 -18.5623 15.2752 REMARK 3 T TENSOR REMARK 3 T11: 0.3174 T22: 0.3808 REMARK 3 T33: 0.4630 T12: -0.0275 REMARK 3 T13: 0.0196 T23: -0.0003 REMARK 3 L TENSOR REMARK 3 L11: 1.4452 L22: 0.8265 REMARK 3 L33: 0.3834 L12: 0.9299 REMARK 3 L13: 0.6986 L23: 0.5344 REMARK 3 S TENSOR REMARK 3 S11: 0.2168 S12: -0.1367 S13: 0.8796 REMARK 3 S21: -0.1029 S22: -0.3687 S23: 0.1436 REMARK 3 S31: -0.3549 S32: -0.3039 S33: 0.1020 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: (CHAIN A AND RESID 148:161) REMARK 3 ORIGIN FOR THE GROUP (A): -19.4647 -8.9297 22.4361 REMARK 3 T TENSOR REMARK 3 T11: 0.2421 T22: 0.4265 REMARK 3 T33: 0.3589 T12: 0.0050 REMARK 3 T13: 0.1355 T23: -0.0924 REMARK 3 L TENSOR REMARK 3 L11: 0.7736 L22: 1.0347 REMARK 3 L33: 3.7928 L12: 0.3981 REMARK 3 L13: 1.1996 L23: -0.6581 REMARK 3 S TENSOR REMARK 3 S11: 0.0725 S12: -0.5330 S13: 0.7133 REMARK 3 S21: 0.2111 S22: 0.2120 S23: 0.4499 REMARK 3 S31: -0.1472 S32: -0.7687 S33: -0.0581 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: (CHAIN A AND RESID 162:185) REMARK 3 ORIGIN FOR THE GROUP (A): -15.6259 -21.5474 15.2775 REMARK 3 T TENSOR REMARK 3 T11: 0.1834 T22: 0.2486 REMARK 3 T33: 0.1661 T12: -0.0305 REMARK 3 T13: -0.0030 T23: 0.0278 REMARK 3 L TENSOR REMARK 3 L11: 1.4202 L22: 2.3637 REMARK 3 L33: 1.3442 L12: -0.3185 REMARK 3 L13: -0.3433 L23: 1.0054 REMARK 3 S TENSOR REMARK 3 S11: -0.0053 S12: -0.1234 S13: -0.1109 REMARK 3 S21: -0.0944 S22: 0.2553 S23: -0.2072 REMARK 3 S31: -0.0494 S32: 0.2591 S33: -0.1505 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: (CHAIN A AND RESID 186:211) REMARK 3 ORIGIN FOR THE GROUP (A): -20.4158 -15.2866 27.9753 REMARK 3 T TENSOR REMARK 3 T11: 0.1836 T22: 0.4988 REMARK 3 T33: 0.2876 T12: 0.0077 REMARK 3 T13: 0.1216 T23: -0.0959 REMARK 3 L TENSOR REMARK 3 L11: 0.5378 L22: 1.2074 REMARK 3 L33: 1.3833 L12: 0.0106 REMARK 3 L13: 0.9414 L23: -0.0803 REMARK 3 S TENSOR REMARK 3 S11: 0.0513 S12: -1.2291 S13: 0.2247 REMARK 3 S21: 0.1390 S22: -0.0559 S23: 0.2787 REMARK 3 S31: -0.1548 S32: -0.5698 S33: 0.2746 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: (CHAIN B AND RESID 1:5) REMARK 3 ORIGIN FOR THE GROUP (A): -9.8166 -25.7944 -22.8464 REMARK 3 T TENSOR REMARK 3 T11: 0.2371 T22: 0.1293 REMARK 3 T33: 0.2584 T12: -0.0247 REMARK 3 T13: 0.0476 T23: -0.0048 REMARK 3 L TENSOR REMARK 3 L11: 1.4049 L22: 4.3753 REMARK 3 L33: 2.5188 L12: -1.2062 REMARK 3 L13: -0.4626 L23: 0.4400 REMARK 3 S TENSOR REMARK 3 S11: -0.4076 S12: -0.2583 S13: -0.4075 REMARK 3 S21: -0.0659 S22: 0.4490 S23: -0.1837 REMARK 3 S31: 0.0563 S32: 0.4992 S33: 0.1447 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: (CHAIN B AND RESID 6:39) REMARK 3 ORIGIN FOR THE GROUP (A): -7.4580 -13.9752 -17.6538 REMARK 3 T TENSOR REMARK 3 T11: 0.0775 T22: 0.1076 REMARK 3 T33: 0.1128 T12: -0.0345 REMARK 3 T13: 0.0224 T23: -0.0331 REMARK 3 L TENSOR REMARK 3 L11: 0.5531 L22: 0.4839 REMARK 3 L33: 0.8650 L12: -0.2181 REMARK 3 L13: 0.3228 L23: 0.2812 REMARK 3 S TENSOR REMARK 3 S11: 0.0397 S12: 0.1695 S13: -0.0729 REMARK 3 S21: 0.0656 S22: 0.0378 S23: -0.0258 REMARK 3 S31: 0.1437 S32: 0.0333 S33: -0.0176 REMARK 3 TLS GROUP : 13 REMARK 3 SELECTION: (CHAIN B AND RESID 40:59) REMARK 3 ORIGIN FOR THE GROUP (A): -16.1076 -8.8151 -20.0451 REMARK 3 T TENSOR REMARK 3 T11: 0.1206 T22: 0.1362 REMARK 3 T33: 0.2000 T12: -0.0071 REMARK 3 T13: -0.0008 T23: 0.0075 REMARK 3 L TENSOR REMARK 3 L11: 1.5065 L22: 1.3980 REMARK 3 L33: 2.9614 L12: 0.5257 REMARK 3 L13: 1.4983 L23: 0.2943 REMARK 3 S TENSOR REMARK 3 S11: -0.1737 S12: -0.0994 S13: 0.3924 REMARK 3 S21: -0.1791 S22: 0.0230 S23: 0.2994 REMARK 3 S31: -0.2564 S32: -0.1936 S33: 0.1384 REMARK 3 TLS GROUP : 14 REMARK 3 SELECTION: (CHAIN B AND RESID 60:64) REMARK 3 ORIGIN FOR THE GROUP (A): -18.0301 -1.7131 -13.7930 REMARK 3 T TENSOR REMARK 3 T11: 0.2581 T22: 0.2057 REMARK 3 T33: 0.3647 T12: 0.0100 REMARK 3 T13: 0.0348 T23: -0.1157 REMARK 3 L TENSOR REMARK 3 L11: 1.3595 L22: 5.3586 REMARK 3 L33: 3.2667 L12: 1.3816 REMARK 3 L13: -0.7983 L23: 2.4783 REMARK 3 S TENSOR REMARK 3 S11: 0.0732 S12: 0.0875 S13: 1.0495 REMARK 3 S21: 0.2976 S22: 0.1833 S23: 0.4490 REMARK 3 S31: 0.0535 S32: 0.3629 S33: -0.1336 REMARK 3 TLS GROUP : 15 REMARK 3 SELECTION: (CHAIN B AND RESID 65:81) REMARK 3 ORIGIN FOR THE GROUP (A): -6.1778 -9.0404 -21.7745 REMARK 3 T TENSOR REMARK 3 T11: 0.1839 T22: 0.1699 REMARK 3 T33: 0.1589 T12: -0.0406 REMARK 3 T13: 0.0111 T23: -0.0064 REMARK 3 L TENSOR REMARK 3 L11: 1.9987 L22: 0.8701 REMARK 3 L33: 4.7164 L12: -1.0171 REMARK 3 L13: -1.3178 L23: 1.7705 REMARK 3 S TENSOR REMARK 3 S11: 0.1432 S12: 0.2116 S13: 0.0705 REMARK 3 S21: -0.3511 S22: -0.2698 S23: -0.1607 REMARK 3 S31: -0.7813 S32: 0.1513 S33: -0.0229 REMARK 3 TLS GROUP : 16 REMARK 3 SELECTION: (CHAIN B AND RESID 82:114) REMARK 3 ORIGIN FOR THE GROUP (A): -9.6969 -12.0512 -10.5902 REMARK 3 T TENSOR REMARK 3 T11: 0.1072 T22: 0.0828 REMARK 3 T33: 0.1555 T12: 0.0046 REMARK 3 T13: -0.0018 T23: -0.0154 REMARK 3 L TENSOR REMARK 3 L11: 0.8315 L22: -0.0399 REMARK 3 L33: 0.5556 L12: 0.1499 REMARK 3 L13: 0.3777 L23: 0.0841 REMARK 3 S TENSOR REMARK 3 S11: -0.0556 S12: 0.1131 S13: -0.1121 REMARK 3 S21: 0.0241 S22: 0.1276 S23: -0.0819 REMARK 3 S31: -0.0979 S32: 0.1235 S33: -0.0366 REMARK 3 TLS GROUP : 17 REMARK 3 SELECTION: (CHAIN B AND RESID 115:137) REMARK 3 ORIGIN FOR THE GROUP (A): -2.0832 -19.7934 18.9305 REMARK 3 T TENSOR REMARK 3 T11: 0.1099 T22: 0.1683 REMARK 3 T33: 0.1055 T12: 0.0008 REMARK 3 T13: 0.0142 T23: -0.0195 REMARK 3 L TENSOR REMARK 3 L11: 1.8798 L22: 1.1169 REMARK 3 L33: 0.5645 L12: 0.5316 REMARK 3 L13: 0.9844 L23: 0.5476 REMARK 3 S TENSOR REMARK 3 S11: 0.2903 S12: -0.3451 S13: 0.3921 REMARK 3 S21: 0.4161 S22: -0.0853 S23: 0.0799 REMARK 3 S31: -0.4265 S32: 0.1737 S33: -0.1014 REMARK 3 TLS GROUP : 18 REMARK 3 SELECTION: (CHAIN B AND RESID 138:196) REMARK 3 ORIGIN FOR THE GROUP (A): -6.1133 -23.7097 14.5821 REMARK 3 T TENSOR REMARK 3 T11: 0.0844 T22: 0.1210 REMARK 3 T33: 0.1332 T12: -0.0029 REMARK 3 T13: -0.0256 T23: 0.0337 REMARK 3 L TENSOR REMARK 3 L11: 1.6586 L22: 0.7460 REMARK 3 L33: 0.7993 L12: -0.0706 REMARK 3 L13: -0.3528 L23: 0.8405 REMARK 3 S TENSOR REMARK 3 S11: -0.0020 S12: -0.2417 S13: -0.0935 REMARK 3 S21: -0.0291 S22: 0.0131 S23: -0.0692 REMARK 3 S31: -0.0183 S32: -0.0501 S33: -0.0207 REMARK 3 TLS GROUP : 19 REMARK 3 SELECTION: (CHAIN B AND RESID 197:220) REMARK 3 ORIGIN FOR THE GROUP (A): 1.9925 -28.1152 17.0447 REMARK 3 T TENSOR REMARK 3 T11: 0.0981 T22: 0.2158 REMARK 3 T33: 0.1896 T12: 0.0105 REMARK 3 T13: 0.0143 T23: 0.0860 REMARK 3 L TENSOR REMARK 3 L11: 0.1400 L22: 1.1739 REMARK 3 L33: 1.5878 L12: 0.4582 REMARK 3 L13: -0.4441 L23: -0.8373 REMARK 3 S TENSOR REMARK 3 S11: -0.1218 S12: -0.2380 S13: -0.3990 REMARK 3 S21: -0.0418 S22: -0.1695 S23: -0.4216 REMARK 3 S31: 0.1225 S32: 0.3374 S33: 0.2429 REMARK 3 TLS GROUP : 20 REMARK 3 SELECTION: (CHAIN B AND RESID 221:225) REMARK 3 ORIGIN FOR THE GROUP (A): -0.1477 -27.9986 26.9785 REMARK 3 T TENSOR REMARK 3 T11: 0.2870 T22: 0.5658 REMARK 3 T33: 0.1579 T12: 0.0851 REMARK 3 T13: -0.0586 T23: 0.0530 REMARK 3 L TENSOR REMARK 3 L11: 0.7380 L22: 1.9488 REMARK 3 L33: 1.2677 L12: -0.4827 REMARK 3 L13: 0.9612 L23: -0.6767 REMARK 3 S TENSOR REMARK 3 S11: -0.1907 S12: -1.0648 S13: 0.0597 REMARK 3 S21: 0.4026 S22: 0.7869 S23: -0.6194 REMARK 3 S31: 0.1887 S32: -1.3870 S33: -0.4654 REMARK 3 TLS GROUP : 21 REMARK 3 SELECTION: (CHAIN P AND RESID 653:658) REMARK 3 ORIGIN FOR THE GROUP (A): -31.8409 -34.6148 -35.1025 REMARK 3 T TENSOR REMARK 3 T11: 0.6832 T22: 0.3933 REMARK 3 T33: 0.2035 T12: -0.1104 REMARK 3 T13: -0.1052 T23: 0.1370 REMARK 3 L TENSOR REMARK 3 L11: 0.0174 L22: 1.6367 REMARK 3 L33: 0.7121 L12: -0.1004 REMARK 3 L13: -0.0922 L23: 1.0710 REMARK 3 S TENSOR REMARK 3 S11: -0.0900 S12: -0.0145 S13: 0.1144 REMARK 3 S21: 0.8155 S22: 0.0040 S23: -0.0904 REMARK 3 S31: 0.1132 S32: 0.2355 S33: 0.0276 REMARK 3 TLS GROUP : 22 REMARK 3 SELECTION: (CHAIN P AND RESID 659:664) REMARK 3 ORIGIN FOR THE GROUP (A): -27.3205 -26.9244 -32.9750 REMARK 3 T TENSOR REMARK 3 T11: 0.3234 T22: 0.2081 REMARK 3 T33: 0.2582 T12: 0.0227 REMARK 3 T13: -0.0697 T23: 0.0190 REMARK 3 L TENSOR REMARK 3 L11: 0.5852 L22: 7.0366 REMARK 3 L33: 3.0070 L12: 1.4648 REMARK 3 L13: 1.1897 L23: 1.9341 REMARK 3 S TENSOR REMARK 3 S11: 0.3935 S12: 0.1241 S13: -0.3276 REMARK 3 S21: 0.3403 S22: 0.0164 S23: 0.6091 REMARK 3 S31: 0.3858 S32: 0.5091 S33: -0.3248 REMARK 3 TLS GROUP : 23 REMARK 3 SELECTION: (CHAIN P AND RESID 665:670) REMARK 3 ORIGIN FOR THE GROUP (A): -21.7500 -19.3467 -30.7627 REMARK 3 T TENSOR REMARK 3 T11: 0.1560 T22: 0.2054 REMARK 3 T33: 0.0756 T12: -0.0451 REMARK 3 T13: 0.0158 T23: -0.0346 REMARK 3 L TENSOR REMARK 3 L11: 5.3688 L22: 4.5076 REMARK 3 L33: 0.3220 L12: 4.0133 REMARK 3 L13: 1.2409 L23: 1.1427 REMARK 3 S TENSOR REMARK 3 S11: -0.4709 S12: 0.7445 S13: 0.2414 REMARK 3 S21: -0.5639 S22: 0.5493 S23: 0.2836 REMARK 3 S31: 0.1175 S32: 0.0499 S33: 0.0063 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 3MNW COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-JUN-10. REMARK 100 THE RCSB ID CODE IS RCSB058780. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 16-NOV-09 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 7.2 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 22-BM REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.0 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 225 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : D*TREK REMARK 200 DATA SCALING SOFTWARE : D*TREK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 24443 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.200 REMARK 200 RESOLUTION RANGE LOW (A) : 47.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 94.5 REMARK 200 DATA REDUNDANCY : 4.800 REMARK 200 R MERGE (I) : 0.08200 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 10.1000 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: PHENIX REMARK 200 STARTING MODEL: 3MNV REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 49.74 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.45 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: RESERVOIR: QIAGEN CLASSICS II SCREEN REMARK 280 H10 (0.2 M K NA TARTRATE, 20% PEG 3350). DROP: 0.6 UL PROTEIN + REMARK 280 0.4 UL RESERVOIR., PH 7.2, VAPOR DIFFUSION, 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 70.52750 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 70.52750 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 21.87650 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 80.49450 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 21.87650 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 80.49450 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 70.52750 REMARK 290 SMTRY1 7 -1.000000 0.000000 0.000000 21.87650 REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 80.49450 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 70.52750 REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 21.87650 REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 80.49450 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: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: P, 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 350 REMARK 350 BIOMOLECULE: 2 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: HEXAMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 10640 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 39230 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -66.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: P, 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 350 BIOMT1 2 -1.000000 0.000000 0.000000 -43.75300 REMARK 350 BIOMT2 2 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 -70.52750 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 GLN P 652 REMARK 465 ARG A -1 REMARK 465 SER A 14 REMARK 465 GLY A 15 REMARK 465 GLY A 212 REMARK 465 GLU A 213 REMARK 465 CYS A 214 REMARK 465 GLY A 215 REMARK 465 SER A 216 REMARK 465 LEU B 0 REMARK 465 PRO B 41 REMARK 465 GLY B 42 REMARK 465 SER B 129 REMARK 465 SER B 130 REMARK 465 LYS B 131 REMARK 465 SER B 132 REMARK 465 THR B 133 REMARK 465 SER B 134 REMARK 465 GLY B 135 REMARK 465 LYS B 226 REMARK 465 SER B 227 REMARK 465 CYS B 228 REMARK 465 ASP B 229 REMARK 465 LYS B 230 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 NZ LYS A 145 OE1 GLN A 147 1.89 REMARK 500 O LYS B 64 O HOH B 259 2.11 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 51 -44.91 71.20 REMARK 500 ASN A 152 -1.51 62.17 REMARK 500 ALA B 88 173.48 176.33 REMARK 500 ASP B 146 67.99 60.79 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 A 262 DISTANCE = 5.31 ANGSTROMS REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO B 231 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3MNV RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE NON-NEUTRALIZING HIV ANTIBODY REMARK 900 13H11 FAB FRAGMENT REMARK 900 RELATED ID: 3MNZ RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE NON-NEUTRALIZING HIV ANTIBODY REMARK 900 13H11 FAB FRAGMENT WITH A GP41 MPER-DERIVED PEPTIDE BEARING REMARK 900 ALA SUBSTITUTIONS IN A HELICAL CONFORMATION REMARK 900 RELATED ID: 3MO1 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE NON-NEUTRALIZING HIV ANTIBODY REMARK 900 13H11 FAB FRAGMENT REMARK 900 RELATED ID: 3MOA RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE NEUTRALIZING HIV ANTIBODY 2F5 FAB REMARK 900 FRAGMENT (RECOMBINANTLY PRODUCED FAB) WITH 17 AA GP41 MPER- REMARK 900 DERIVED PEPTIDE REMARK 900 RELATED ID: 3MOB RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE NEUTRALIZING HIV ANTIBODY 2F5 FAB REMARK 900 FRAGMENT (RECOMBINANTLY PRODUCED FAB) WITH 11 AA GP41 MPER- REMARK 900 DERIVED PEPTIDE REMARK 900 RELATED ID: 3MOD RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE NEUTRALIZING HIV ANTIBODY 2F5 FAB REMARK 900 FRAGMENT (RECOMBINANTLY PRODUCED IGG) WITH 11 AA GP41 MPER- REMARK 900 DERIVED PEPTIDE