REMARK 2 REMARK 2 RESOLUTION. 2.59 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: 1.8_1069) 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) : 2.59 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 14.87 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 96.0 REMARK 3 NUMBER OF REFLECTIONS : 28036 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.225 REMARK 3 R VALUE (WORKING SET) : 0.222 REMARK 3 FREE R VALUE : 0.268 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 6.940 REMARK 3 FREE R VALUE TEST SET COUNT : 1946 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 14.8711 - 6.1117 0.97 1998 150 0.2003 0.2683 REMARK 3 2 6.1117 - 4.9084 0.99 1963 145 0.1886 0.2379 REMARK 3 3 4.9084 - 4.3051 0.99 1918 143 0.1684 0.2172 REMARK 3 4 4.3051 - 3.9194 0.99 1943 147 0.1988 0.2111 REMARK 3 5 3.9194 - 3.6429 0.98 1908 143 0.2212 0.2664 REMARK 3 6 3.6429 - 3.4309 0.99 1909 143 0.2366 0.2606 REMARK 3 7 3.4309 - 3.2610 0.98 1872 141 0.2561 0.3566 REMARK 3 8 3.2610 - 3.1204 0.97 1864 139 0.2537 0.2853 REMARK 3 9 3.1204 - 3.0013 0.97 1841 135 0.2581 0.3130 REMARK 3 10 3.0013 - 2.8985 0.95 1823 137 0.2523 0.2812 REMARK 3 11 2.8985 - 2.8085 0.95 1827 137 0.2656 0.2817 REMARK 3 12 2.8085 - 2.7287 0.94 1793 132 0.2674 0.3339 REMARK 3 13 2.7287 - 2.6573 0.93 1765 132 0.2752 0.3568 REMARK 3 14 2.6573 - 2.5928 0.87 1666 122 0.2642 0.3464 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 : NULL REMARK 3 B_SOL : NULL REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.340 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 30.000 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 36.78 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL 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 : 0.002 6392 REMARK 3 ANGLE : 0.666 8720 REMARK 3 CHIRALITY : 0.043 1000 REMARK 3 PLANARITY : 0.004 1090 REMARK 3 DIHEDRAL : 10.369 2243 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 25 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: chain 'L' and (resid 2 through 25 ) REMARK 3 ORIGIN FOR THE GROUP (A): -5.2891 17.6723 -40.1893 REMARK 3 T TENSOR REMARK 3 T11: 0.3779 T22: 0.3169 REMARK 3 T33: 0.3003 T12: 0.1619 REMARK 3 T13: 0.0965 T23: -0.0629 REMARK 3 L TENSOR REMARK 3 L11: 0.1744 L22: 0.2738 REMARK 3 L33: 0.0872 L12: 0.1009 REMARK 3 L13: 0.0142 L23: -0.1234 REMARK 3 S TENSOR REMARK 3 S11: -0.0672 S12: 0.1589 S13: -0.3198 REMARK 3 S21: -0.1173 S22: -0.2115 S23: 0.1267 REMARK 3 S31: 0.0956 S32: -0.0560 S33: -0.6970 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: chain 'L' and (resid 26 through 48 ) REMARK 3 ORIGIN FOR THE GROUP (A): -0.9754 28.4221 -35.9718 REMARK 3 T TENSOR REMARK 3 T11: 0.2805 T22: 0.3452 REMARK 3 T33: 0.3301 T12: 0.0411 REMARK 3 T13: 0.0556 T23: 0.0062 REMARK 3 L TENSOR REMARK 3 L11: 0.1406 L22: 0.6196 REMARK 3 L33: 0.3943 L12: -0.2993 REMARK 3 L13: -0.2366 L23: 0.4966 REMARK 3 S TENSOR REMARK 3 S11: 0.3060 S12: 0.2016 S13: 0.2341 REMARK 3 S21: -0.2925 S22: -0.0785 S23: -0.2952 REMARK 3 S31: -0.3881 S32: 0.0047 S33: 0.0269 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: chain 'L' and (resid 49 through 102 ) REMARK 3 ORIGIN FOR THE GROUP (A): 0.8868 25.2234 -38.5303 REMARK 3 T TENSOR REMARK 3 T11: 0.2998 T22: 0.4032 REMARK 3 T33: 0.3542 T12: 0.0295 REMARK 3 T13: 0.0868 T23: 0.0246 REMARK 3 L TENSOR REMARK 3 L11: 0.2753 L22: 2.1310 REMARK 3 L33: 0.6511 L12: 0.7679 REMARK 3 L13: -0.1597 L23: -0.3797 REMARK 3 S TENSOR REMARK 3 S11: 0.0550 S12: 0.3365 S13: -0.2311 REMARK 3 S21: -0.3129 S22: -0.2148 S23: -0.7679 REMARK 3 S31: 0.0003 S32: 0.3690 S33: 0.0392 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: chain 'L' and (resid 103 through 144 ) REMARK 3 ORIGIN FOR THE GROUP (A): -13.6218 9.6254 -12.9516 REMARK 3 T TENSOR REMARK 3 T11: 0.1613 T22: 0.1260 REMARK 3 T33: 0.2176 T12: 0.0007 REMARK 3 T13: 0.0327 T23: -0.0078 REMARK 3 L TENSOR REMARK 3 L11: 0.7674 L22: 0.5568 REMARK 3 L33: 0.9164 L12: 0.0167 REMARK 3 L13: 0.3296 L23: -0.6455 REMARK 3 S TENSOR REMARK 3 S11: 0.1675 S12: -0.1001 S13: -0.2560 REMARK 3 S21: -0.2169 S22: -0.1208 S23: -0.1119 REMARK 3 S31: 0.2898 S32: 0.1168 S33: 0.7701 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: chain 'L' and (resid 145 through 155 ) REMARK 3 ORIGIN FOR THE GROUP (A): -26.6579 2.6462 -9.9676 REMARK 3 T TENSOR REMARK 3 T11: 0.1655 T22: 0.2320 REMARK 3 T33: 0.4658 T12: -0.0246 REMARK 3 T13: 0.0948 T23: -0.0158 REMARK 3 L TENSOR REMARK 3 L11: 0.3462 L22: 0.8588 REMARK 3 L33: 0.1674 L12: -0.1160 REMARK 3 L13: -0.0345 L23: -0.3556 REMARK 3 S TENSOR REMARK 3 S11: 0.0012 S12: 0.2826 S13: -0.2276 REMARK 3 S21: -0.1053 S22: -0.0437 S23: 0.1439 REMARK 3 S31: 0.1882 S32: -0.0477 S33: 0.0116 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: chain 'L' and (resid 156 through 174 ) REMARK 3 ORIGIN FOR THE GROUP (A): -13.0108 11.9133 -19.0351 REMARK 3 T TENSOR REMARK 3 T11: 0.3973 T22: 0.1701 REMARK 3 T33: 0.2892 T12: 0.0865 REMARK 3 T13: 0.0234 T23: -0.0637 REMARK 3 L TENSOR REMARK 3 L11: 1.1809 L22: 0.4056 REMARK 3 L33: 1.2758 L12: -0.5847 REMARK 3 L13: 1.0839 L23: -0.3589 REMARK 3 S TENSOR REMARK 3 S11: -0.0720 S12: -0.0182 S13: -0.1150 REMARK 3 S21: -0.0909 S22: 0.0236 S23: -0.0993 REMARK 3 S31: -0.2009 S32: -0.1855 S33: 0.4995 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: chain 'L' and (resid 175 through 212 ) REMARK 3 ORIGIN FOR THE GROUP (A): -22.6818 4.8826 -6.3699 REMARK 3 T TENSOR REMARK 3 T11: 0.2366 T22: 0.2936 REMARK 3 T33: 0.3829 T12: -0.0678 REMARK 3 T13: 0.0799 T23: 0.0520 REMARK 3 L TENSOR REMARK 3 L11: 0.9980 L22: 0.3769 REMARK 3 L33: 1.0638 L12: 0.1189 REMARK 3 L13: -0.3368 L23: -0.6262 REMARK 3 S TENSOR REMARK 3 S11: -0.1846 S12: 0.0449 S13: -0.5847 REMARK 3 S21: -0.0067 S22: 0.0008 S23: 0.2814 REMARK 3 S31: 0.4861 S32: -0.0849 S33: 0.1908 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: chain 'H' and (resid 2 through 80 ) REMARK 3 ORIGIN FOR THE GROUP (A): -4.4173 43.7453 -26.3485 REMARK 3 T TENSOR REMARK 3 T11: 0.2685 T22: 0.3278 REMARK 3 T33: 0.3833 T12: -0.0636 REMARK 3 T13: -0.0019 T23: -0.0043 REMARK 3 L TENSOR REMARK 3 L11: 0.6909 L22: 2.1075 REMARK 3 L33: 1.0558 L12: -0.5299 REMARK 3 L13: 0.0892 L23: -0.2628 REMARK 3 S TENSOR REMARK 3 S11: -0.0712 S12: -0.1404 S13: 0.3216 REMARK 3 S21: 0.2082 S22: 0.0543 S23: -0.7332 REMARK 3 S31: -0.4208 S32: 0.4429 S33: -0.0059 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: chain 'H' and (resid 81 through 119 ) REMARK 3 ORIGIN FOR THE GROUP (A): -10.2219 37.7925 -22.9282 REMARK 3 T TENSOR REMARK 3 T11: 0.1884 T22: 0.2757 REMARK 3 T33: 0.1792 T12: 0.0342 REMARK 3 T13: 0.0412 T23: 0.0420 REMARK 3 L TENSOR REMARK 3 L11: 0.1945 L22: 0.6702 REMARK 3 L33: 0.5409 L12: -0.0297 REMARK 3 L13: 0.1091 L23: 0.0685 REMARK 3 S TENSOR REMARK 3 S11: -0.0345 S12: -0.1508 S13: 0.1246 REMARK 3 S21: 0.1187 S22: 0.0589 S23: -0.2076 REMARK 3 S31: -0.0329 S32: 0.1433 S33: -0.0010 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: chain 'H' and (resid 120 through 157 ) REMARK 3 ORIGIN FOR THE GROUP (A): -10.9459 19.5120 -5.6001 REMARK 3 T TENSOR REMARK 3 T11: 0.0284 T22: 0.2061 REMARK 3 T33: 0.2632 T12: 0.0313 REMARK 3 T13: -0.0122 T23: 0.0170 REMARK 3 L TENSOR REMARK 3 L11: 0.4142 L22: 0.0430 REMARK 3 L33: 0.2068 L12: 0.1280 REMARK 3 L13: -0.0025 L23: 0.0118 REMARK 3 S TENSOR REMARK 3 S11: 0.0538 S12: 0.0390 S13: -0.1370 REMARK 3 S21: -0.0256 S22: -0.0076 S23: -0.1878 REMARK 3 S31: -0.0027 S32: 0.0793 S33: -0.0766 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: chain 'H' and (resid 158 through 173 ) REMARK 3 ORIGIN FOR THE GROUP (A): -11.0218 19.0338 -12.7179 REMARK 3 T TENSOR REMARK 3 T11: 0.1791 T22: 0.1933 REMARK 3 T33: 0.1637 T12: 0.0052 REMARK 3 T13: -0.0675 T23: 0.0169 REMARK 3 L TENSOR REMARK 3 L11: 0.1891 L22: 0.2069 REMARK 3 L33: 0.2364 L12: -0.0415 REMARK 3 L13: 0.1017 L23: 0.0299 REMARK 3 S TENSOR REMARK 3 S11: -0.1537 S12: -0.2485 S13: 0.0684 REMARK 3 S21: 0.0494 S22: -0.0247 S23: 0.0331 REMARK 3 S31: 0.0617 S32: -0.2575 S33: -0.0092 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: chain 'H' and (resid 174 through 212 ) REMARK 3 ORIGIN FOR THE GROUP (A): -7.5524 20.4908 -2.8126 REMARK 3 T TENSOR REMARK 3 T11: -0.0562 T22: 0.2771 REMARK 3 T33: -0.0024 T12: 0.0434 REMARK 3 T13: -0.2027 T23: 0.1095 REMARK 3 L TENSOR REMARK 3 L11: 0.0381 L22: 0.0859 REMARK 3 L33: 0.2935 L12: 0.0492 REMARK 3 L13: 0.0697 L23: 0.1452 REMARK 3 S TENSOR REMARK 3 S11: 0.0358 S12: -0.1523 S13: -0.0790 REMARK 3 S21: 0.1721 S22: -0.0102 S23: -0.1482 REMARK 3 S31: 0.1386 S32: 0.2814 S33: -0.2585 REMARK 3 TLS GROUP : 13 REMARK 3 SELECTION: chain 'M' and (resid 2 through 18 ) REMARK 3 ORIGIN FOR THE GROUP (A): 27.8356 -4.3772 -38.8264 REMARK 3 T TENSOR REMARK 3 T11: 0.3648 T22: 0.0962 REMARK 3 T33: 0.2046 T12: 0.0018 REMARK 3 T13: 0.0132 T23: -0.0560 REMARK 3 L TENSOR REMARK 3 L11: 0.3854 L22: 0.0890 REMARK 3 L33: 0.4149 L12: 0.1700 REMARK 3 L13: 0.1247 L23: -0.0131 REMARK 3 S TENSOR REMARK 3 S11: -0.0763 S12: 0.1131 S13: -0.2344 REMARK 3 S21: -0.1518 S22: 0.0145 S23: -0.0588 REMARK 3 S31: 0.0599 S32: 0.0377 S33: -0.4874 REMARK 3 TLS GROUP : 14 REMARK 3 SELECTION: chain 'M' and (resid 19 through 75 ) REMARK 3 ORIGIN FOR THE GROUP (A): 35.8803 3.9025 -39.2398 REMARK 3 T TENSOR REMARK 3 T11: 0.3361 T22: 0.1951 REMARK 3 T33: 0.2669 T12: -0.0196 REMARK 3 T13: 0.0057 T23: -0.0268 REMARK 3 L TENSOR REMARK 3 L11: 0.9218 L22: 1.0763 REMARK 3 L33: 1.7336 L12: -0.8796 REMARK 3 L13: 0.4636 L23: -0.5185 REMARK 3 S TENSOR REMARK 3 S11: 0.2215 S12: 0.0860 S13: 0.2481 REMARK 3 S21: -0.0820 S22: -0.0325 S23: -0.4825 REMARK 3 S31: -0.2089 S32: 0.4592 S33: -0.0623 REMARK 3 TLS GROUP : 15 REMARK 3 SELECTION: chain 'M' and (resid 76 through 113 ) REMARK 3 ORIGIN FOR THE GROUP (A): 29.9965 -0.8537 -33.4988 REMARK 3 T TENSOR REMARK 3 T11: 0.3183 T22: 0.1553 REMARK 3 T33: 0.1188 T12: 0.0056 REMARK 3 T13: -0.0228 T23: -0.0166 REMARK 3 L TENSOR REMARK 3 L11: 1.1329 L22: 0.0270 REMARK 3 L33: 0.6739 L12: -0.1272 REMARK 3 L13: -0.3753 L23: -0.0116 REMARK 3 S TENSOR REMARK 3 S11: -0.0522 S12: 0.0550 S13: -0.2546 REMARK 3 S21: 0.0276 S22: -0.0981 S23: 0.0924 REMARK 3 S31: 0.1544 S32: 0.0191 S33: -0.4013 REMARK 3 TLS GROUP : 16 REMARK 3 SELECTION: chain 'M' and (resid 114 through 137 ) REMARK 3 ORIGIN FOR THE GROUP (A): 14.6660 -8.5975 -2.4161 REMARK 3 T TENSOR REMARK 3 T11: 0.5821 T22: 0.3984 REMARK 3 T33: 0.4440 T12: -0.2152 REMARK 3 T13: 0.2399 T23: 0.0707 REMARK 3 L TENSOR REMARK 3 L11: 0.0839 L22: 0.0501 REMARK 3 L33: 0.0457 L12: -0.0646 REMARK 3 L13: 0.0617 L23: -0.0483 REMARK 3 S TENSOR REMARK 3 S11: -0.0398 S12: -0.1304 S13: -0.1788 REMARK 3 S21: -0.0833 S22: 0.1247 S23: 0.1139 REMARK 3 S31: 0.1625 S32: -0.1615 S33: 0.4385 REMARK 3 TLS GROUP : 17 REMARK 3 SELECTION: chain 'M' and (resid 138 through 163 ) REMARK 3 ORIGIN FOR THE GROUP (A): 15.5473 -13.7612 -18.3250 REMARK 3 T TENSOR REMARK 3 T11: 0.4640 T22: 0.3371 REMARK 3 T33: 0.3547 T12: -0.1602 REMARK 3 T13: -0.0028 T23: 0.0310 REMARK 3 L TENSOR REMARK 3 L11: 0.5674 L22: 0.8837 REMARK 3 L33: 1.9093 L12: -0.3543 REMARK 3 L13: -0.7170 L23: 0.7998 REMARK 3 S TENSOR REMARK 3 S11: 0.0688 S12: 0.0741 S13: -0.0222 REMARK 3 S21: -0.2067 S22: -0.3382 S23: 0.2780 REMARK 3 S31: 0.3893 S32: -0.5874 S33: -0.0877 REMARK 3 TLS GROUP : 18 REMARK 3 SELECTION: chain 'M' and (resid 164 through 174 ) REMARK 3 ORIGIN FOR THE GROUP (A): 28.5636 -9.8900 -21.6879 REMARK 3 T TENSOR REMARK 3 T11: 0.5749 T22: 0.2343 REMARK 3 T33: 0.3511 T12: 0.0073 REMARK 3 T13: -0.0249 T23: 0.0812 REMARK 3 L TENSOR REMARK 3 L11: 0.3452 L22: 0.5603 REMARK 3 L33: 0.0798 L12: -0.0183 REMARK 3 L13: -0.1276 L23: -0.0451 REMARK 3 S TENSOR REMARK 3 S11: -0.0445 S12: -0.1121 S13: -0.0919 REMARK 3 S21: 0.1905 S22: -0.0138 S23: -0.1914 REMARK 3 S31: 0.0111 S32: 0.1091 S33: -0.0041 REMARK 3 TLS GROUP : 19 REMARK 3 SELECTION: chain 'M' and (resid 175 through 191 ) REMARK 3 ORIGIN FOR THE GROUP (A): 6.5564 -9.8368 -2.8538 REMARK 3 T TENSOR REMARK 3 T11: 0.6766 T22: 0.6055 REMARK 3 T33: 0.6612 T12: -0.2631 REMARK 3 T13: 0.2679 T23: 0.0535 REMARK 3 L TENSOR REMARK 3 L11: 0.1818 L22: 0.2166 REMARK 3 L33: 0.4658 L12: -0.1903 REMARK 3 L13: 0.0413 L23: -0.1257 REMARK 3 S TENSOR REMARK 3 S11: 0.0179 S12: -0.2494 S13: -0.1797 REMARK 3 S21: 0.0796 S22: 0.0655 S23: 0.3280 REMARK 3 S31: 0.0989 S32: -0.3359 S33: -0.2281 REMARK 3 TLS GROUP : 20 REMARK 3 SELECTION: chain 'M' and (resid 192 through 210 ) REMARK 3 ORIGIN FOR THE GROUP (A): 14.1541 -21.6611 -12.4057 REMARK 3 T TENSOR REMARK 3 T11: 0.9169 T22: 0.4276 REMARK 3 T33: 0.5101 T12: -0.3379 REMARK 3 T13: 0.0883 T23: -0.0931 REMARK 3 L TENSOR REMARK 3 L11: 0.2392 L22: 0.4326 REMARK 3 L33: 0.0549 L12: -0.0931 REMARK 3 L13: -0.0498 L23: 0.1188 REMARK 3 S TENSOR REMARK 3 S11: -0.0198 S12: 0.0306 S13: -0.1183 REMARK 3 S21: 0.0389 S22: -0.0253 S23: 0.2264 REMARK 3 S31: -0.0200 S32: -0.0343 S33: 0.2008 REMARK 3 TLS GROUP : 21 REMARK 3 SELECTION: chain 'I' and (resid 1 through 80 ) REMARK 3 ORIGIN FOR THE GROUP (A): 30.4443 22.1178 -26.6477 REMARK 3 T TENSOR REMARK 3 T11: 0.2658 T22: 0.1718 REMARK 3 T33: 0.3034 T12: 0.0041 REMARK 3 T13: -0.1045 T23: -0.0363 REMARK 3 L TENSOR REMARK 3 L11: 0.4753 L22: 0.9052 REMARK 3 L33: 0.6336 L12: -0.2837 REMARK 3 L13: 0.0398 L23: -0.0548 REMARK 3 S TENSOR REMARK 3 S11: -0.1800 S12: -0.1544 S13: 0.1499 REMARK 3 S21: 0.3404 S22: 0.1732 S23: -0.1302 REMARK 3 S31: -0.0597 S32: 0.1316 S33: -0.0097 REMARK 3 TLS GROUP : 22 REMARK 3 SELECTION: chain 'I' and (resid 81 through 109 ) REMARK 3 ORIGIN FOR THE GROUP (A): 27.4036 16.4771 -26.2661 REMARK 3 T TENSOR REMARK 3 T11: 0.3063 T22: 0.2279 REMARK 3 T33: 0.2681 T12: 0.0031 REMARK 3 T13: -0.0149 T23: -0.0661 REMARK 3 L TENSOR REMARK 3 L11: 0.5528 L22: 0.1882 REMARK 3 L33: 0.2806 L12: 0.1961 REMARK 3 L13: 0.0107 L23: -0.1571 REMARK 3 S TENSOR REMARK 3 S11: -0.2793 S12: 0.0287 S13: 0.2578 REMARK 3 S21: 0.2374 S22: 0.2642 S23: -0.0099 REMARK 3 S31: 0.0552 S32: -0.0973 S33: -0.0190 REMARK 3 TLS GROUP : 23 REMARK 3 SELECTION: chain 'I' and (resid 110 through 184 ) REMARK 3 ORIGIN FOR THE GROUP (A): 19.7100 1.0503 -8.5443 REMARK 3 T TENSOR REMARK 3 T11: 0.2818 T22: 0.2181 REMARK 3 T33: 0.2876 T12: -0.0244 REMARK 3 T13: 0.0878 T23: 0.0336 REMARK 3 L TENSOR REMARK 3 L11: 0.6894 L22: 0.4705 REMARK 3 L33: 1.6014 L12: 0.2087 REMARK 3 L13: 0.1962 L23: 0.8560 REMARK 3 S TENSOR REMARK 3 S11: 0.0911 S12: 0.0670 S13: -0.0782 REMARK 3 S21: 0.2594 S22: 0.0803 S23: 0.0600 REMARK 3 S31: 0.2945 S32: 0.0213 S33: 0.2413 REMARK 3 TLS GROUP : 24 REMARK 3 SELECTION: chain 'I' and (resid 185 through 202 ) REMARK 3 ORIGIN FOR THE GROUP (A): 29.1661 -3.2868 -0.3654 REMARK 3 T TENSOR REMARK 3 T11: 0.5683 T22: 0.3214 REMARK 3 T33: 0.1937 T12: 0.0280 REMARK 3 T13: 0.0589 T23: 0.0851 REMARK 3 L TENSOR REMARK 3 L11: 1.5636 L22: 1.3093 REMARK 3 L33: 2.0080 L12: 0.3014 REMARK 3 L13: 0.0509 L23: 0.3773 REMARK 3 S TENSOR REMARK 3 S11: 0.0501 S12: -0.2985 S13: -0.2569 REMARK 3 S21: 0.4623 S22: -0.0473 S23: -0.0371 REMARK 3 S31: 0.6622 S32: 0.4513 S33: 0.4255 REMARK 3 TLS GROUP : 25 REMARK 3 SELECTION: chain 'I' and (resid 203 through 212 ) REMARK 3 ORIGIN FOR THE GROUP (A): 24.9196 2.4177 1.7372 REMARK 3 T TENSOR REMARK 3 T11: 0.2658 T22: 0.3123 REMARK 3 T33: 0.0427 T12: -0.0221 REMARK 3 T13: -0.0382 T23: 0.0361 REMARK 3 L TENSOR REMARK 3 L11: 0.5555 L22: 0.7950 REMARK 3 L33: 0.0271 L12: 0.0200 REMARK 3 L13: 0.0472 L23: -0.1336 REMARK 3 S TENSOR REMARK 3 S11: -0.0051 S12: -0.1724 S13: -0.0370 REMARK 3 S21: 0.2335 S22: 0.1214 S23: -0.0327 REMARK 3 S31: 0.2726 S32: 0.1035 S33: 0.5042 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 4KPH COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-JUN-13. REMARK 100 THE RCSB ID CODE IS RCSB079630. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 18-MAY-12 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 6.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : ROTATING ANODE REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : RIGAKU RU300 REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : RIGAKU RAXIS IV REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 28828 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.593 REMARK 200 RESOLUTION RANGE LOW (A) : 15.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.8 REMARK 200 DATA REDUNDANCY : 3.800 REMARK 200 R MERGE (I) : 0.06800 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 14.6000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.60 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.69 REMARK 200 COMPLETENESS FOR SHELL (%) : 98.1 REMARK 200 DATA REDUNDANCY IN SHELL : 3.70 REMARK 200 R MERGE FOR SHELL (I) : 0.32500 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: PHASER REMARK 200 STARTING MODEL: PDB ENTRY 3OZ9 (LIGHT CHAIN) AND PDB ENTRY 3D9A REMARK 200 (HEAVY CHAIN) REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 50.95 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.51 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: MICROSEEDING BY MIXING 0.5 UL OF FAB REMARK 280 (12 MG/ML IN 20 MM TRIS-HCL PH 7.5, 150 MM NACL, 0.02% NAN3) WITH REMARK 280 0.5 UL OF RESERVOIR SOLUTION [0.1 M BISTRIS (PH 6.5), 0.2 M REMARK 280 AMMONIUM ACETATE, 25% W/V PEG 3350] AND STREAKING AFTER REMARK 280 EQUILIBRATION, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 290K 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 34.43700 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 76.79450 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 43.53800 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 76.79450 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 34.43700 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 43.53800 REMARK 290 SMTRY3 4 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3460 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 18500 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -21.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: L, H 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 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3350 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 17990 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -21.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: M, I 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 GLU H 1 REMARK 465 GLY H 127 REMARK 465 CYS H 128 REMARK 465 GLY H 129 REMARK 465 ASP H 130 REMARK 465 THR H 131 REMARK 465 LYS M 149 REMARK 465 ILE M 150 REMARK 465 ASP M 151 REMARK 465 GLY M 152 REMARK 465 SER M 153 REMARK 465 GLU M 154 REMARK 465 ARG M 155 REMARK 465 GLN M 156 REMARK 465 ASN M 157 REMARK 465 GLY M 158 REMARK 465 ASP M 184 REMARK 465 GLU M 185 REMARK 465 ARG M 211 REMARK 465 ASN M 212 REMARK 465 GLY I 127 REMARK 465 CYS I 128 REMARK 465 GLY I 129 REMARK 465 ASP I 130 REMARK 465 THR I 131 REMARK 465 THR I 132 REMARK 465 GLY I 133 REMARK 465 SER I 156 REMARK 465 GLY I 157 REMARK 465 SER I 158 REMARK 465 LEU I 159 REMARK 465 SER I 160 REMARK 465 SER I 161 REMARK 465 GLY I 162 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 OG SER M 63 OG1 THR M 74 2.19 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 LEU L 47 -62.56 -97.10 REMARK 500 THR L 51 -57.79 71.15 REMARK 500 SER L 92 -154.92 -149.21 REMARK 500 SER H 15 -4.61 69.70 REMARK 500 ASN H 52 -162.49 -100.54 REMARK 500 LEU M 47 -63.33 -97.84 REMARK 500 THR M 51 -57.43 71.73 REMARK 500 SER M 92 -155.11 -148.98 REMARK 500 SER I 15 -4.44 68.96 REMARK 500 ASN I 52 -162.41 -100.66 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT M 301