Software Name Version Classification PHENIX(PHENIX.REFINE)refinement XDSPROGRAM PACKAGEdata reduction XDSPROGRAM PACKAGEdata scaling PHASERphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : PDB ENTRY 4BGLResolution : 2.583→47.947 Å / SU ML : 0.45 / σ(F) : 1.99 / Phase error : 34.17 / Stereochemistry target values : MLDetails: THE STRUCTURE WAS REFINED WITH TORSION ANGLE NCS RESTRAINTS. SEE HEADD JJ, ECHOLS N, AFONINE PV, GROSSE- KUNSTLEVE RW, CHEN VB, MORIARTY NW, RICHARDSON DC, RICHARDSON JS, ADAMS PD. USE OF ... Details : THE STRUCTURE WAS REFINED WITH TORSION ANGLE NCS RESTRAINTS. SEE HEADD JJ, ECHOLS N, AFONINE PV, GROSSE- KUNSTLEVE RW, CHEN VB, MORIARTY NW, RICHARDSON DC, RICHARDSON JS, ADAMS PD. USE OF KNOWLEDGE-BASED RESTRAINTS IN PHENIX.REFINE TO IMPROVE 3 MACROMOLECULAR REFINEMENT AT LOW RESOLUTION. ACTA CRYSTALLOGR D BIOL CRYSTALLOGR. 2012 68:381-90.DOI:10.1107/S0907444911047834.Rfactor Num. reflection % reflection Rfree 0.3164 3249 5.1 % Rwork 0.2481 - - obs 0.2516 64094 99.52 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODELRefinement step Cycle : LAST / Resolution : 2.583→47.947 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 15216 0 16 262 15494
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.014 15744 X-RAY DIFFRACTION f_angle_d1.401 21472 X-RAY DIFFRACTION f_dihedral_angle_d12.465 5456 X-RAY DIFFRACTION f_chiral_restr0.072 2336 X-RAY DIFFRACTION f_plane_restr0.007 2720
Refine LS restraints NCS Ens-ID Dom-ID Auth asym-ID Refine-ID Type 1 1 AX-RAY DIFFRACTION POSITIONAL1 2 PX-RAY DIFFRACTION POSITIONAL
LS refinement shell Show large table (7 x 23) Hide large table Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)2.5826-2.6211 0.3844 128 0.3347 2545 X-RAY DIFFRACTION 96 2.6211-2.6621 0.4282 137 0.322 2612 X-RAY DIFFRACTION 100 2.6621-2.7057 0.3734 139 0.3073 2633 X-RAY DIFFRACTION 100 2.7057-2.7524 0.3938 125 0.3136 2615 X-RAY DIFFRACTION 100 2.7524-2.8024 0.3984 142 0.2934 2616 X-RAY DIFFRACTION 100 2.8024-2.8563 0.3496 169 0.2974 2599 X-RAY DIFFRACTION 100 2.8563-2.9146 0.352 138 0.3025 2629 X-RAY DIFFRACTION 100 2.9146-2.978 0.3427 119 0.3032 2646 X-RAY DIFFRACTION 100 2.978-3.0472 0.4019 124 0.2859 2616 X-RAY DIFFRACTION 100 3.0472-3.1234 0.3479 152 0.2683 2619 X-RAY DIFFRACTION 99 3.1234-3.2079 0.3479 130 0.2714 2652 X-RAY DIFFRACTION 100 3.2079-3.3022 0.3629 150 0.2676 2631 X-RAY DIFFRACTION 100 3.3022-3.4088 0.2922 144 0.254 2633 X-RAY DIFFRACTION 100 3.4088-3.5306 0.3315 134 0.2545 2625 X-RAY DIFFRACTION 99 3.5306-3.6719 0.3482 141 0.2528 2663 X-RAY DIFFRACTION 100 3.6719-3.8389 0.3524 156 0.2417 2602 X-RAY DIFFRACTION 100 3.8389-4.0412 0.3142 146 0.2322 2657 X-RAY DIFFRACTION 100 4.0412-4.2943 0.2389 152 0.1986 2642 X-RAY DIFFRACTION 100 4.2943-4.6256 0.2319 143 0.1882 2671 X-RAY DIFFRACTION 100 4.6256-5.0906 0.2424 147 0.1791 2679 X-RAY DIFFRACTION 100 5.0906-5.8262 0.2895 137 0.2058 2717 X-RAY DIFFRACTION 100 5.8262-7.3361 0.2838 140 0.2247 2728 X-RAY DIFFRACTION 100 7.3361-47.9552 0.2564 156 0.2273 2815 X-RAY DIFFRACTION 98
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 91) Hide large table ID L11 (°2 )L12 (°2 )L13 (°2 )L22 (°2 )L23 (°2 )L33 (°2 )S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2 )T12 (Å2 )T13 (Å2 )T22 (Å2 )T23 (Å2 )T33 (Å2 )Origin x (Å)Origin y (Å)Origin z (Å)1 1.406 -0.7218 -0.3235 3.2111 0.3743 1.3723 0.0877 -0.0582 0.2188 -0.3264 0.2179 -0.3541 -0.3093 -0.0346 -0.1391 0.4826 0.1317 -0.0618 0.2062 0.0372 0.6845 11.4683 -14.6223 -12.9974 2 1.4947 -1.8318 -0.6329 2.4448 0.9687 0.4613 0.143 -0.1126 0.1701 -0.0859 0.1696 -0.1237 -0.0034 -0.0399 -0.0648 0.2557 0.003 0.0798 0.1916 0.1089 0.4322 25.7964 -23.0965 -4.0509 3 0.9424 -0.568 -0.4244 1.6287 1.0468 1.0527 0.05 -0.2244 0.1403 -0.0729 -0.1469 -0.0623 -0.0651 0.0272 0.0517 0.2025 0.0534 0.0159 -0.0032 0.0434 0.3931 10.3609 -22.621 -1.4304 4 1.1783 0.1675 0.5373 0.4226 -0.7265 2.3191 0.2443 0.161 -0.0227 -0.2161 -0.2334 -0.0182 -0.0346 0.4898 0.094 0.3474 -0.0302 -0.1154 0.0703 0.0815 0.1744 17.8454 -24.8244 -9.5624 5 0.364 0.0496 0.3876 2.7776 -0.8093 1.4913 0.0876 -0.222 -0.012 0.0995 -0.1647 -0.194 0.0026 0.1323 0.0419 0.5944 -0.1724 -0.0393 0.3697 0.2854 0.6714 20.3194 -41.7596 16.3715 6 2.9551 0.437 0.0465 2.1524 -1.2077 3.2162 -0.0388 0.1094 0.6409 0.1227 0.0435 0.0186 -0.3518 -0.1383 0.0325 0.1801 0.0448 -0.1177 0.5568 -0.033 0.4633 22.1862 -22.2484 13.9076 7 1.5 -1.0958 -0.6846 1.5694 0.6265 1.3388 0.0164 -0.1533 -0.0094 0.166 0.1387 -0.3936 0.1788 0.2005 -0.055 0.2227 0.1333 -0.0185 0.1905 0.2127 0.5504 15.7678 -32.2046 9.5932 8 0.0411 -0.1131 0.1051 0.669 -0.3725 0.2848 0.0387 0.0322 -0.0331 -0.2172 0.0131 -0.0418 0.1083 0.0118 0.0156 0.2007 0.126 -0.0342 0.1089 0.2617 0.5501 23.6215 -40.9326 -7.4948 9 1.3353 -0.2295 0.0098 0.4589 0.6516 1.1622 0.1715 -0.2301 -0.0071 0.1164 -0.2447 0.0647 -0.0148 -0.062 0.0401 0.4111 -0.0705 0.0469 0.1281 0.0138 0.3966 14.1265 -20.6956 11.9095 10 0.045 -0.0554 -0.1009 1.09 0.2136 0.1877 0.033 -0.1182 -0.0752 0.263 0.1305 0.1019 0.1233 -0.0978 0.0305 0.2733 0.087 -0.0689 0.2688 0.3223 0.5533 15.1309 -35.8453 14.0022 11 1.4407 0.1495 0.1928 0.0999 0.1794 1.4693 -0.0679 0.2422 -0.5226 -0.4369 0.1894 -0.2176 0.0964 -0.0909 -0.0979 0.4582 -0.0081 0.0895 0.3178 0.0952 0.5937 9.2655 -40.5075 -22.1939 12 0.271 -0.0585 0.5157 2.9012 0.2847 2.9469 0.0082 -0.1663 -0.2006 0.393 -0.0976 0.5332 -0.0506 -0.6238 0.0706 0.3186 -0.0265 0.0641 0.6037 0.1886 0.8557 -10.5281 -37.9025 -11.7638 13 1.406 -1.6262 0.0527 2.4896 0.0559 0.5769 0.17 0.2136 -0.2205 -0.3026 -0.2278 0.1259 0.2712 0.0876 -0.0087 0.2152 0.1311 0.0422 0.1765 0.1561 0.6824 3.1682 -36.2421 -11.5891 14 0.0342 -0.0724 -0.01 0.5104 -0.0975 0.0457 -0.0161 -0.0388 -0.1972 -0.1708 -0.0114 0.0181 0.163 0.0376 -0.0756 0.2656 -0.0617 0.0784 0.0207 0.1259 0.6362 11.6823 -51.5964 -2.6 15 0.2561 -0.0081 -0.0341 0.4988 -0.0845 0.2067 -0.1393 0.0218 0.0203 -0.0493 0.0214 0.1491 0.0701 -0.09 -0.3034 0.3796 -0.0355 0.0594 0.1503 0.2123 0.3075 -0.8842 -33.7235 -14.0244 16 0.3169 0.204 -0.1459 0.9525 -0.2666 0.4885 -0.2341 0.0778 -0.0361 -0.0843 0.162 0.0522 0.0898 -0.1136 -0.0277 0.427 -0.1627 -0.0272 0.1469 0.2318 0.8454 -6.2865 -43.9727 8.4049 17 0.5449 -0.2584 -0.0759 1.2839 -0.0245 0.6211 -0.2198 -0.1588 -0.3095 0.1333 -0.1462 0.1884 0.0893 0.1998 -0.0704 0.2648 -0.167 -0.0085 0.2244 0.2632 0.4781 -1.4955 -38.8858 7.3495 18 0.2261 -0.0168 -0.0339 0.6259 0.1449 0.4609 -0.0569 -0.1049 -0.2956 0.0561 -0.0379 -0.1136 0.0222 0.084 0.0433 0.2376 0.0385 0.0126 0.0808 0.2105 0.6119 -1.8187 -37.5322 3.6412 19 1.2433 0.3466 -1.0529 1.5186 0.864 1.8339 0.0125 0.0902 0.1856 0.1349 -0.1661 0.4958 -0.4154 -0.4502 0.1416 0.3908 0.159 -0.0452 0.4298 -0.264 0.3629 -13.2646 -15.026 -34.8896 20 0.2307 0.09 -0.5474 1.7623 -0.8034 1.5001 -0.1233 0.4041 -0.0528 -0.3389 0.1429 0.1537 -0.1572 -0.0173 -0.0103 0.1275 0.0295 -0.0297 0.3777 -0.0541 0.0903 -27.4861 -23.986 -43.6822 21 1.6666 1.0691 -1.1434 1.2532 -0.7668 1.4199 0.0342 -0.4016 0.1027 0.1171 -0.059 -0.156 -0.0884 -0.3571 -0.0111 0.1688 0.0062 0.0424 0.3738 0.0045 0.2068 -15.4123 -25.4153 -40.8502 22 0.2393 -0.0799 -0.0678 0.2643 0.1314 0.1588 -0.022 -0.166 0.0856 0.1183 0.0422 0.0126 0.0186 0.0107 -0.0567 0.0573 0.1878 0.1313 0.2037 -0.2776 0.062 -14.7248 -23.6656 -44.7338 23 1.0673 1.1517 1.2871 4.2406 -1.4981 5.4005 0.0624 0.4432 -0.0481 -0.3458 0.2151 0.0794 0.0709 -0.0713 -0.2408 0.2163 0.041 0.0333 0.4338 -0.0602 0.2519 -22.0755 -43.4888 -63.5253 24 3.1563 -0.3161 0.4126 1.5713 -2.273 4.5975 -0.0738 -0.0928 0.3095 0.1226 -0.0517 0.3318 -0.2982 -0.1029 0.0495 0.1646 0.0165 -0.0544 0.3538 -0.0693 0.1638 -23.5521 -24.9439 -61.9473 25 0.7374 0.1946 -0.9452 2.3664 -0.964 1.5354 -0.1856 0.3271 -0.3109 0.0185 -0.1694 0.2351 0.0919 -0.2457 0.0133 0.1361 -0.0094 -0.1424 0.2195 0.0129 0.3729 -25.0816 -36.6312 -54.3091 26 1.4828 -0.3353 0.1072 0.4714 0.0865 0.037 0.1225 0.2033 0.2423 -0.0881 -0.0516 -0.2358 -0.0263 -0.0128 0.0134 0.0592 -0.0531 0.0932 0.3166 -0.1391 0.3155 -10.4961 -30.6608 -59.5379 27 1.3135 0.1715 -0.3813 1.9561 -0.8546 1.5866 -0.0211 0.1605 -0.4849 -0.0002 0.1255 -0.0238 0.0685 -0.313 -0.0176 0.1284 -0.0336 0.0242 0.2865 -0.0429 0.2125 -19.6373 -35.6551 -53.4378 28 2.1058 0.3174 -0.5565 0.0758 0.1623 2.3125 -0.2863 -0.3047 -0.7713 0.2677 0.1101 0.365 0.4429 -0.0737 0.1578 0.2733 0.031 0.2139 0.5304 0.1446 0.7462 -11.4588 -40.4688 -24.3489 29 0.0261 0.2498 0.203 3.6414 1.3683 1.9115 0.2519 -0.1627 -0.4356 -0.0828 0.2673 -0.749 0.0559 0.562 -0.174 0.1223 0.0276 -0.0356 0.6374 0.1177 0.5347 7.161 -39.189 -34.7792 30 2.4116 1.6468 0.6137 1.6967 0.356 0.5116 0.0268 -0.6359 -0.5902 0.0899 0.1099 -0.1921 0.1775 0.0265 0.091 0.0486 0.022 0.1044 0.3769 0.0856 0.5394 -7.7456 -41.0048 -38.1901 31 0.7436 0.0206 -0.724 1.8773 0.3061 1.2066 0.214 -0.3565 -0.0322 0.1146 0.0215 -0.2899 -0.0544 0.0149 0.0512 0.2103 0.0229 0.0586 0.2875 0.2706 0.2573 -1.9935 -36.6163 -34.3724 32 4.5557 -1.6747 -1.8692 3.0528 1.1289 1.9986 -0.1144 0.1225 -0.3561 -0.0956 -0.0464 -0.1318 0.0819 -0.0389 0.0219 0.2935 0.2226 0.114 0.3298 -0.0633 0.2597 4.9799 -39.5774 -63.2371 33 1.644 -0.0677 0.2606 0.8863 0.0759 0.2717 -0.1549 -0.4831 -0.3477 0.2093 0.1743 -0.2247 0.1516 -0.0205 0.0538 0.1335 0.1637 0.0703 0.3508 0.0874 0.3065 4.2869 -50.4813 -48.0926 34 1.7162 1.1177 0.3957 0.9117 -0.0314 0.5263 0.0685 0.0524 -0.239 -0.0246 0.089 -0.1921 0.1625 -0.0281 -0.0118 0.1364 -0.0129 0.062 0.0802 -0.0766 0.0914 2.8651 -36.3456 -53.8297 35 2.0376 0.9025 0.1221 1.3574 0.2422 0.8611 -0.1155 0.1022 -0.0406 0.0021 0.0036 -0.0955 0.1042 -0.026 -0.0436 0.0764 0.0222 0.0711 0.3555 0.043 0.5163 -10.1731 -48.8307 -52.7436 36 1.0695 -0.3771 0.1559 0.1806 -0.262 0.7502 0.009 -0.0556 -0.1828 0.0219 0.1338 -0.0389 -0.0388 0.0326 -0.0645 0.1452 0.0464 0.0844 0.2004 -0.1296 0.2846 1.3043 -35.7227 -49.2039 37 0.5615 -0.7166 0.0215 1.0029 0.0244 0.0338 0.0234 0.0322 -0.0627 0.0398 0.0678 0.1371 -0.1315 -0.0814 -0.0528 0.1432 -0.0272 0.1575 0.4406 -0.0755 0.1802 0.0915 -47.4779 -58.0795 38 1.193 -0.5484 0.3232 0.2606 -0.0228 1.8354 0.0953 0.187 -0.4504 0.0057 0.0072 0.3544 0.2872 -0.302 0.1427 0.3427 0.1277 0.0851 0.5194 -0.2763 0.6672 36.317 -40.9384 -60.0368 39 1.9312 -0.5507 -0.1548 0.7997 -0.2369 0.1602 -0.0239 -0.0951 -0.1826 0.1086 -0.0007 -0.161 0.0324 0.1907 -0.1655 0.0711 -0.0876 -0.0122 0.5165 -0.1678 0.2025 22.1345 -32.2445 -51.3513 40 1.8693 -0.9509 1.6348 1.3036 -0.6822 1.4517 -0.0087 -0.1528 -0.3636 0.1616 0.4387 -0.0344 0.0163 -0.1787 -0.0861 0.0751 0.0853 0.0338 0.4389 -0.045 0.2604 36.6807 -35.7364 -51.311 41 2.0535 -0.5665 0.1006 1.6396 -1.6798 1.8534 0.0461 0.5188 0.1196 0.0019 0.1456 0.0968 0.1775 -0.2174 -0.0927 0.1596 -0.0162 0.0124 0.3096 -0.0463 0.0838 29.1503 -21.4618 -59.5434 42 0.6628 -0.208 -0.3984 1.0863 0.5703 1.4781 -0.0971 -0.4801 -0.4144 0.1403 0.19 -0.1209 0.1384 0.1841 -0.0226 0.1584 0.111 0.125 0.2431 0.1036 0.3482 44.2317 -36.5644 -37.7361 43 1.4065 -0.0695 -0.3322 0.4719 0.1788 1.3905 0.1264 0.1239 0.1378 -0.0151 0.0878 0.1384 -0.1515 -0.1556 -0.0257 0.0331 0.0836 0.0629 0.3024 -0.0225 0.2425 21.8236 -25.0093 -53.304 44 0.7714 0.3227 0.595 0.1412 0.3131 1.2208 0.0466 0.2702 -0.2548 -0.071 -0.0208 0.0659 0.1232 0.3182 -0.3471 0.1458 -0.0391 -0.0574 0.3065 -0.1989 0.3204 33.6273 -33.0966 -58.6386 45 1.4781 0.1892 -1.9878 2.5314 -0.3189 3.5531 0.1073 -0.4436 0.2183 0.1571 -0.0165 0.0319 -0.1172 0.0991 -0.1118 0.4756 0.1044 -0.0822 0.8131 -0.3432 0.4674 27.5526 -12.8698 -31.2323 46 1.9916 0.3735 -1.3689 2.0507 0.7651 4.1277 -0.1483 -0.179 -0.2478 0.1735 -0.0936 0.0294 0.4544 -0.0879 0.2056 0.2796 -0.0935 0.0525 0.4127 0.0568 0.1035 25.9704 -31.2143 -33.0921 47 1.4426 -0.859 0.2136 5.7087 -2.5607 2.3418 0.0414 -0.3564 -0.0294 0.214 -0.0603 0.5148 0.0662 -0.1303 0.0107 0.2186 -0.1255 0.0593 0.2843 -0.1572 0.269 24.5235 -19.7851 -40.6563 48 1.3402 -0.2162 0.2274 1.1218 0.2792 0.4918 -0.1332 -0.3579 -0.2617 0.4288 -0.0345 -0.0751 0.2379 0.0453 -0.0868 0.2775 -0.0676 -0.0162 0.3554 0.1399 0.0061 39.0469 -25.9002 -35.3967 49 0.564 0.3984 -0.3464 1.4119 -0.8831 1.0229 -0.0908 0.1258 0.0771 -0.126 0.0554 0.0602 0.058 -0.0631 -0.0136 0.2024 -0.1349 -0.0571 0.1897 0.2155 0.2692 26.128 -13.5672 -56.6782 50 0.6113 0.1578 -0.2108 0.3031 0.2591 0.5907 -0.0668 -0.2129 0.023 0.09 0.0074 0.139 0.217 -0.2124 -0.0043 0.0962 -0.0205 0.0703 0.4854 0.0548 0.1511 30.1867 -23.7745 -41.069 51 0.99 -0.1005 -0.2394 0.8744 -0.8543 1.3951 -0.2009 -0.7217 -0.1586 0.1736 0.1736 0.0312 0.2186 0.0108 0.0283 0.2043 0.16 0.015 0.5997 -0.0427 0.231 31.6034 -18.7303 -33.0139 52 1.0179 0.0137 0.2383 0.7518 1.278 2.2177 0.0299 0.5499 0.6989 -0.5883 0.2808 0.4808 -0.8093 0.084 -0.2162 0.3205 -0.0503 0.046 0.3282 0.0932 0.4954 38.3644 -15.0396 -70.0702 53 3.0953 1.4046 -0.5711 3.4284 0.5399 3.8211 0.0623 -0.2019 -0.0826 0.3582 -0.1109 -0.4975 0.0877 0.5267 0.1112 0.3917 0.0811 0.1391 0.4773 0.192 0.4647 58.9215 -16.7467 -61.0633 54 0.3907 -0.0806 0.8683 1.8727 -0.4019 1.9556 -0.0171 0.0881 0.0406 0.054 0.2103 -0.2997 0.1903 0.3989 -0.0987 0.1431 -0.0286 0.0337 0.5103 -0.1091 0.1453 57.2787 -18.2008 -58.0376 55 3.1641 -1.078 0.2246 1.6651 0.9815 2.218 0.0325 0.3741 0.7113 -0.1641 0.0183 -0.3765 -0.223 0.076 -0.0619 0.13 0.0036 -0.0598 0.4998 0.246 0.6171 39.0258 -6.3303 -61.43 56 1.394 0.5734 -0.0638 1.6017 -0.3446 0.3588 -0.0102 0.4397 -0.1472 -0.1789 -0.1295 0.0185 0.0951 0.2424 0.0451 0.0407 -0.0142 -0.0212 0.5014 -0.0824 0.1548 47.9336 -26.882 -57.9709 57 0.0993 -0.2669 0.0498 0.9761 0.0588 0.1497 -0.0972 -0.1121 0.2832 -0.0525 -0.0669 0.0871 -0.1333 -0.2172 0.1325 0.1479 -0.0014 -0.0591 0.1982 -0.1869 0.4671 36.0099 -3.6393 -50.4236 58 0.8032 -0.1164 -0.6836 0.5748 0.1875 0.7967 -0.0189 0.227 0.1004 -0.1451 0.1844 0.0358 0.0539 -0.0581 0.029 0.143 -0.0516 0.0359 0.5792 0.0029 0.066 48.493 -21.6124 -61.6416 59 1.1058 -0.1251 -0.6323 0.8935 0.3968 2.2485 -0.015 -0.1755 0.0329 0.0772 -0.052 -0.0232 -0.0009 0.3322 -0.0694 0.2234 0.1148 0.1136 0.9723 -0.1572 0.2354 54.6533 -16.8744 -31.5676 60 2.2941 0.6228 0.5895 1.9174 0.3084 1.7466 -0.3164 0.1716 0.4348 -0.4569 0.2714 -0.0845 -0.287 0.177 0.0269 0.2507 -0.1139 -0.0049 0.2365 -0.1778 0.4774 55.0566 -6.1733 -44.8088 61 1.1799 -1.3023 0.4112 2.8186 0.0854 0.5246 0.0269 0.3433 0.2838 -0.2418 -0.1133 -0.0471 -0.1117 0.0324 0.0997 0.2346 -0.0306 -0.0682 0.4963 0.2013 0.1859 52.5621 -5.6771 -48.2048 62 0.5867 -0.31 -0.1009 0.616 0.2017 0.4939 -0.1146 -0.1386 0.2506 0.1043 -0.0238 0.0576 -0.0555 0.097 -0.1253 0.198 0.0057 -0.0438 0.3156 -0.1828 0.2616 47.9139 -15.7298 -41.5048 63 0.5407 0.1828 -0.1907 0.321 -0.1895 0.9329 0.091 0.038 0.0543 -0.0701 -0.069 0.0033 -0.0765 0.1766 -0.0326 0.2026 0.0794 -0.0132 0.3067 -0.0561 0.1242 50.8482 -20.6237 -45.7228 64 0.633 0.2966 0.2274 0.6767 0.4502 0.8417 -0.0429 0.0547 0.0934 -0.1292 -0.1317 0.1064 -0.1368 -0.0837 -0.1093 0.1003 0.1646 -0.0347 0.3697 -0.077 0.0549 49.6379 -8.7981 -36.6535 65 0.9046 -0.8992 -0.206 1.1494 0.8733 1.7861 0.0017 0.083 -0.2677 -0.112 -0.1375 0.2648 0.3694 -0.1702 0.2816 0.7149 0.006 0.1682 0.4606 -0.3447 0.6233 34.1746 -93.2076 -13.5683 66 1.221 -1.059 0.9939 0.9525 -1.0211 1.5719 0.127 -0.1003 -0.3724 0.1941 0.26 0.4631 0.0117 -0.2542 -0.2474 0.3027 -0.0776 0.0747 0.1414 -0.0055 0.4111 19.952 -84.9347 -4.1585 67 0.9939 -0.4377 1.127 1.0602 -0.6667 1.8189 0.0591 0.1164 -0.1231 -0.2535 -0.0478 0.1334 0.3196 -0.23 -0.1248 0.2697 -0.0862 -0.0416 0.5113 -0.3976 0.3834 32.3864 -85.0694 -7.2854 68 0.3329 0.0296 0.2097 0.5675 -0.4881 0.8978 -0.1583 0.0643 -0.118 0.0159 -0.1169 -0.0342 -0.2426 0.0194 -0.0312 0.1643 -0.0752 -0.0279 0.1775 -0.1567 0.5053 38.7077 -86.2207 5.0951 69 1.5018 0.6134 0.2187 1.3828 0.8356 3.1713 0.0323 0.0131 0.1357 -0.2094 0.039 0.7785 -0.3875 -0.391 -0.1034 0.3259 0.0088 -0.0263 0.11 -0.0096 0.6303 19.8256 -77.4284 -5.9331 70 1.086 -0.1913 -0.1132 0.3358 -0.0804 0.0787 0.0661 0.1847 0.1491 -0.0664 -0.0936 0.143 -0.0301 -0.2066 -0.002 0.3432 0.0756 0.062 0.2084 -0.1149 0.37 35.3621 -85.6648 -9.7822 71 2.6015 1.2841 1.4001 0.7127 0.5109 1.191 0.0894 0.0892 0.1611 -0.0494 -0.01 -0.1774 0.0703 0.0204 -0.07 0.3453 -0.0107 -0.004 0.234 -0.1079 0.365 27.013 -85.2107 -13.5771 72 1.9202 0.3208 -1.3196 1.6699 -0.27 1.511 0.0809 -0.4369 -0.201 0.1873 -0.0565 -0.0029 0.2189 -0.0144 -0.0281 0.3335 0.0612 0.0402 0.5734 -0.2073 0.4802 25.5424 -66.8947 17.114 73 5.891 1.391 0.3745 0.3637 -0.2866 3.9428 -0.0257 0.0099 -0.4075 -0.5505 0.0341 0.5685 0.5277 -0.1981 -0.0431 0.3428 -0.1374 0.0467 0.2181 -0.1266 0.4209 23.7142 -85.0547 13.8801 74 2.1039 -0.5693 0.0114 4.7583 -0.5277 1.9203 -0.0171 -0.1248 -0.3012 -0.1533 -0.0124 -0.0425 0.114 0.0657 0.0388 0.3858 0.2018 -0.0805 0.2449 0.0644 0.4388 25.7305 -84.8905 10.7911 75 2.2358 -0.0243 -1.7053 2.3776 -0.0123 3.7488 -0.131 -0.042 -0.1012 0.1137 -0.1252 -0.0128 0.0278 -0.0184 0.1991 0.4147 0.0301 0.0197 0.1592 -0.0589 0.5769 20.3761 -65.6355 4.9896 76 2.5969 -0.5587 0.4332 2.2468 0.238 1.9962 0.059 -0.1279 0.1631 0.1645 0.2769 -0.1839 0.0452 0.3068 -0.2124 0.2071 -0.0427 0.0184 0.1772 -0.103 0.1867 36.8138 -79.7212 12.1164 77 0.4062 -0.1021 -0.1796 1.4284 -0.2349 0.1332 0.1276 0.1111 0.056 -0.3087 -0.0963 0.1265 -0.1038 -0.1919 0.0797 0.2666 0.0786 0.0342 0.3355 -0.2726 0.2689 22.2187 -66.9889 -6.9975 78 0.9057 0.26 0.5296 0.6176 0.2922 4.1511 0.1682 -0.2289 0.0091 0.1703 -0.0482 -0.1038 0.5312 0.2913 -0.3582 0.3496 -0.1502 0.0595 0.5567 -0.312 0.3013 31.4042 -87.9759 11.5173 79 0.0088 0.0953 -0.0207 1.0311 -0.3348 1.3177 0.0325 0.0515 0.0364 0.3288 0.031 0.0947 0.0409 -0.0632 0.0284 0.3201 0.0755 0.1017 0.3636 -0.307 0.2582 30.5328 -73.0704 14.2365 80 0.9579 -0.2864 0.1915 0.107 0.0902 1.0113 -0.0764 0.2476 0.2948 -0.5442 0.1579 0.33 -0.3101 -0.1941 -0.0589 0.6349 -0.2001 -0.0871 0.9802 -0.2302 0.6594 36.7776 -66.7138 -21.7805 81 0.2236 0.516 -0.5916 3.4201 -0.14 2.2437 -0.0862 0.0273 0.608 0.1244 -0.2463 -0.4767 -0.3541 0.5245 0.2837 0.2778 -0.1383 0.0028 0.4066 0.0224 0.5769 56.2426 -70.0288 -11.2326 82 1.9042 -1.0648 1.137 1.4036 -0.6655 0.6797 0.0607 0.7606 0.6056 -0.5685 -0.0094 -0.5084 -0.474 0.5546 -0.0606 0.4214 -0.1511 0.1533 0.6547 0.0295 0.7042 37.3062 -58.7056 -12.5346 83 2.8811 -1.4391 0.0808 1.4079 -0.0447 0.0194 0.017 0.1868 -0.3184 -0.1767 0.0666 -0.1194 0.0375 0.1065 0.0003 0.2796 -0.1289 0.0736 0.1235 -0.1673 0.5516 44.4282 -75.7353 -10.9014 84 2.4124 0.4058 1.6649 7.1169 1.0153 1.6698 0.026 0.5813 -0.1423 -0.4172 0.0415 -0.7255 0.1348 0.3424 -0.1178 0.4007 -0.0829 0.0303 0.1593 -0.0169 0.128 47.1085 -82.8392 -9.8822 85 0.64 -0.3009 0.0573 0.6524 0.1668 0.645 -0.0153 0.3001 0.0404 -0.049 -0.0532 0.216 0.1434 0.1268 -0.0955 0.3739 0.008 -0.0084 0.2312 -0.3428 0.6465 42.292 -67.943 -9.4953 86 0.2234 -0.1381 0.0955 0.2592 -0.1337 0.071 0.0391 -0.1763 0.2126 0.2267 -0.0011 -0.2098 -0.2246 0.3344 0.003 0.5699 -0.3567 -0.0235 0.6696 -0.3037 0.5281 52.4737 -71.2518 16.5365 87 3.5763 -0.8725 0.2842 1.0227 0.8975 1.1785 -0.1125 0.1934 0.5438 -0.0303 -0.1015 -0.5615 -0.4232 0.2012 0.2223 0.3045 -0.0792 0.1095 0.2334 -0.1363 0.4361 51.8416 -59.2589 2.1116 88 3.5455 -1.186 -1.3008 2.8548 -2.664 4.46 -0.1452 -0.0845 -0.1809 0.1226 -0.1456 -0.032 -0.0937 0.2232 0.2088 0.4533 0.1016 -0.062 0.2475 -0.0706 0.2377 56.2703 -79.7388 7.2197 89 0.8087 -0.1232 -0.2154 0.5652 0.3514 1.1523 -0.1364 -0.0072 -0.0665 0.0311 -0.0408 0.1016 -0.111 0.1525 -0.1296 0.2466 -0.0703 0.012 0.2949 -0.2654 0.3425 45.6001 -72.8252 2.6547 90 0.1912 0.0762 -0.1166 1.2057 -0.1408 0.6085 0.0922 -0.0513 0.2913 0.095 0.0491 0.1246 -0.2494 0.2221 -0.1839 0.2445 -0.1254 0.1484 0.256 -0.1702 0.4746 45.5351 -65.2932 6.2621 91 0.3697 0.4231 0.2549 1.2624 0.6623 0.3512 -0.0626 -0.0005 0.2517 0.2454 0.0356 -0.1194 -0.2374 0.1324 0.0466 0.3896 -0.2044 0.012 0.3197 -0.2279 0.4529 47.6579 -62.0455 11.8034
Refinement TLS group Show large table (4 x 91) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 CHAIN A AND (RESID 2 THROUGH 15 )2 X-RAY DIFFRACTION 2 CHAIN A AND (RESID 16 THROUGH 34 )3 X-RAY DIFFRACTION 3 CHAIN A AND (RESID 35 THROUGH 90 )4 X-RAY DIFFRACTION 4 CHAIN A AND (RESID 91 THROUGH 124 )5 X-RAY DIFFRACTION 5 CHAIN B AND (RESID 2 THROUGH 16 )6 X-RAY DIFFRACTION 6 CHAIN B AND (RESID 17 THROUGH 24 )7 X-RAY DIFFRACTION 7 CHAIN B AND (RESID 25 THROUGH 70 )8 X-RAY DIFFRACTION 8 CHAIN B AND (RESID 71 THROUGH 90 )9 X-RAY DIFFRACTION 9 CHAIN B AND (RESID 91 THROUGH 101 )10 X-RAY DIFFRACTION 10 CHAIN B AND (RESID 102 THROUGH 124 )11 X-RAY DIFFRACTION 11 CHAIN C AND (RESID 2 THROUGH 16 )12 X-RAY DIFFRACTION 12 CHAIN C AND (RESID 17 THROUGH 33 )13 X-RAY DIFFRACTION 13 CHAIN C AND (RESID 34 THROUGH 70 )14 X-RAY DIFFRACTION 14 CHAIN C AND (RESID 71 THROUGH 90 )15 X-RAY DIFFRACTION 15 CHAIN C AND (RESID 91 THROUGH 124 )16 X-RAY DIFFRACTION 16 CHAIN D