Software Name Version Classification NB d*TREK7.1SSIdata scalingShow CNSrefinementShow REFMACrefinementShow PDB_EXTRACT2 data extractionShow CrystalCleardata collection CrystalCleardata reduction CNSphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : 1LWDResolution : 2.6→20 Å / Cor.coef. Fo :Fc : 0.931 / Cor.coef. Fo :Fc free : 0.887 / SU B : 14.637 / SU ML : 0.299 / TLS residual ADP flag : LIKELY RESIDUAL / Cross valid method : THROUGHOUT / σ(F) : 0 / ESU R Free : 0.401 / Stereochemistry target values : MAXIMUM LIKELIHOODRfactor Num. reflection % reflection Selection details Rfree 0.292 4154 5.1 % RANDOM Rwork 0.232 - - - obs 0.235 82147 98.38 % -
Solvent computation Ion probe radii : 0.8 Å / Shrinkage radii : 0.8 Å / VDW probe radii : 1.4 Å / Solvent model : BABINET MODEL WITH MASKDisplacement parameters Biso mean : 51.646 Å2 Baniso -1 Baniso -2 Baniso -3 1- 1.39 Å2 0 Å2 -2.13 Å2 2- - -0.79 Å2 0 Å2 3- - - -1.25 Å2
Refine analyze Free Obs Luzzati coordinate error 0.52 Å 0.42 Å Luzzati d res low - 5 Å Luzzati sigma a 0.57 Å 0.44 Å
Refinement step Cycle : LAST / Resolution : 2.6→20 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 19452 0 78 1158 20688
Refine LS restraints Refine-ID Type Dev ideal Dev ideal target Number X-RAY DIFFRACTION r_bond_refined_d0.005 0.022 19904 X-RAY DIFFRACTION r_angle_refined_deg0.89 1.969 26847 X-RAY DIFFRACTION r_dihedral_angle_1_deg3.941 5 2451 X-RAY DIFFRACTION r_chiral_restr0.059 0.2 2994 X-RAY DIFFRACTION r_gen_planes_refined0.002 0.02 14708 X-RAY DIFFRACTION r_nbd_refined0.187 0.2 10316 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.107 0.2 1455 X-RAY DIFFRACTION r_symmetry_vdw_refined0.159 0.2 83 X-RAY DIFFRACTION r_symmetry_hbond_refined0.099 0.2 21 X-RAY DIFFRACTION r_mcbond_it0.693 1.5 12213 X-RAY DIFFRACTION r_mcangle_it1.319 2 19760 X-RAY DIFFRACTION r_scbond_it1.192 3 7691 X-RAY DIFFRACTION r_scangle_it2.166 4.5 7087
LS refinement shell Resolution : 2.6→2.666 Å / Total num. of bins used : 20 Rfactor Num. reflection Rfree 0.403 307 Rwork 0.349 5778 obs - 6085
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 120) 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 3.5683 0.227 -0.2744 0.8967 -0.2928 1.5912 0.0525 -0.2948 0.2042 0.0537 0.0771 -0.0838 0.0764 0.0832 -0.1296 0.1197 0.0011 -0.0351 0.0838 0.0002 0.0883 60.0167 -49.1411 70.8646 2 1.1444 1.5135 0.1619 2.9826 -0.4198 0.8605 0.0517 0.0399 0.0952 0.1364 -0.0147 -0.0451 -0.1422 -0.1777 -0.037 0.1147 0.0042 -0.0251 0.0817 0.0174 0.0958 59.9395 -40.5051 70.9534 3 6.2871 0.6554 0.5307 0.4605 -0.8358 0.4523 0.0908 -0.0199 -0.2344 0.0857 0.0755 -0.0505 0.1208 -0.1103 -0.1663 0.1295 -0.0245 -0.0434 0.1014 0.0024 0.0733 55.7238 -47.6535 74.7499 4 1.8954 0.8228 -1.1279 1.6193 -1.1942 3.2873 -0.0471 -0.0939 0.0917 0.1911 0.1149 0.0622 0.1112 -0.2536 -0.0678 0.1209 -0.0035 0.0054 0.0745 0.0096 0.083 59.862 -43.4599 85.1407 5 2.2379 -1.2213 0.1284 1.2246 0.2664 3.374 0.1083 0.0179 -0.1623 0.1064 -0.092 -0.2168 0.0795 -0.4752 -0.0163 0.0745 0.0104 0.0261 0.0564 -0.0276 0.0694 73.527 -57.8453 82.3822 6 1.1171 -1.1688 -0.9064 3.1488 1.3838 0.2342 0.2062 0.0732 0.0016 0.1677 -0.1407 0.2741 0.0475 0.111 -0.0655 0.1088 -0.0037 0.0323 0.1172 -0.0152 0.0639 70.9395 -48.0335 91.7319 7 1.2324 0.19 -0.3048 0.0001 0.2456 1.3132 0.0052 0.2146 0.2047 -0.0116 0.0947 0.0991 -0.0489 0.1854 -0.0998 0.1159 0.0196 -0.026 0.1091 0.0199 0.1077 83.1706 -23.859 87.7036 8 7.4425 -3.8714 -1.7005 -0.8219 -5.5938 -1.0259 0.3084 0.8591 0.2235 0.0924 -0.8009 0.2817 0.4642 -0.0577 0.4926 0.111 0.0258 -0.0199 0.108 0.0314 0.1339 84.5911 -26.1368 89.9469 9 -4.1227 0.8824 -0.8384 5.9337 -0.7317 -0.447 0.2569 0.1394 -0.5186 0.3115 -0.1516 -0.3296 0.0655 -0.22 -0.1054 0.1093 0.0314 -0.0191 0.0939 0.0089 0.0933 66.7907 -33.0219 98.1351 10 1.3341 -0.206 1.9389 4.425 2.6647 4.9245 0.0129 0.0787 0.081 0.1808 0.2147 0.0753 0.1267 0.1563 -0.2276 0.0997 -0.0108 -0.0033 0.0733 -0.003 0.0604 64.9303 -53.7026 98.7947 11 6.4426 5.1062 1.2725 4.5803 0.7175 -2.4278 0.3195 -0.1561 -0.1561 0.298 -0.1411 -0.3605 0.0947 -0.3303 -0.1784 0.1372 0.0435 -0.0035 0.0802 -0.0374 0.08 72.2537 -42.0665 104.4629 12 1.265 2.3142 -0.5987 0.7766 -0.9231 2.7914 0.3275 -0.3014 -0.4486 0.187 -0.2983 0.3822 -0.0394 0.2016 -0.0293 0.0848 -0.001 -0.0168 0.0739 -0.0058 0.0754 63.3523 -58.0265 100.5845 13 24.5534 17.6346 -3.7632 13.1874 0.0368 2.5504 0.2557 0.1567 1.0262 0.3445 0.2077 0.9516 -0.2402 0.5616 -0.4634 0.0909 0.022 -0.0063 0.1589 -0.0144 0.0608 75.9379 -44.127 103.9288 14 3.1945 -2.8454 3.4471 4.388 1.3907 1.8566 -0.0739 0.2421 0.3179 -0.0071 -0.4448 -0.2584 -0.1721 0.5745 0.5187 0.0615 0.0065 0.0065 0.0956 -0.0048 0.1054 78.4419 -49.4845 91.8277 15 0.7004 -0.5882 0.2764 -0.6566 0.1099 -0.1833 -0.0444 -0.1339 -0.0519 -0.2649 0.0702 0.1621 0.0576 0.0301 -0.0258 0.0752 0.0068 -0.0127 0.0979 -0.0069 0.139 69.0559 -53.9111 99.8272 16 -0.5383 1.5629 1.337 0.9897 0.0065 1.667 -0.0506 -0.2937 0.269 -0.1368 0.2766 -0.134 0.1325 -0.1364 -0.226 0.1274 -0.013 -0.0378 0.0853 -0.0136 0.0935 60.0872 -52.3111 83.725 17 13.0459 -5.3007 -10.9613 11.0195 7.6467 27.3218 0.2555 1.0971 -0.4963 -0.4113 -0.8023 -0.119 0.7293 -1.5207 0.5468 0.0633 0.0046 0.0005 0.0672 0.0095 0.0746 77.1674 -51.9254 59.7355 18 3.0753 -1.0822 -0.3413 0.9912 -0.5399 0.4226 0.08 -0.1861 0.2183 0.0897 0.0756 -0.0423 0.1865 -0.146 -0.1556 0.1476 -0.0244 -0.0422 0.1073 -0.0122 0.0737 54.0543 -53.0134 77.4336 19 3.5074 -2.2544 0.2511 4.475 -1.1112 2.0423 0.2578 0.1108 -0.5983 -0.3339 0.0993 0.502 0.1678 -0.2731 -0.3572 0.1746 0.0347 -0.0129 0.0799 -0.0205 0.0889 66.5815 -66.0621 65.4029 20 36.6233 11.3417 -5.0982 5.1677 -0.6708 17.8972 0.261 1.4577 -0.2617 0.151 -0.0698 -0.8811 -0.5153 1.4506 -0.1913 0.142 0.0392 -0.0061 0.1009 -0.0373 0.1026 69.6078 -66.7974 62.213 21 3.5022 -0.3572 -0.3051 1.8611 0.2805 0.4644 -0.1375 0.177 0.0856 0.0301 0.0071 0.1604 0.0125 0.0871 0.1305 0.1105 0.0165 -0.0221 0.0819 0.001 0.067 98.582 -46.8596 114.3075 22 10.1865 0.3066 -6.6216 1.0878 0.9226 4.2831 0.0165 -1.093 -0.3302 -0.1274 -0.0288 -0.2031 -0.1428 0.5905 0.0123 0.1508 0.0131 -0.0339 0.1235 -0.0069 0.0721 103.6364 -39.0441 116.8343 23 5.5145 1.3129 -0.9846 3.6048 0.7757 -0.288 -0.2507 0.3028 -0.4029 -0.067 0.1934 -0.1532 -0.0654 0.0669 0.0572 0.1377 0.0119 -0.0452 0.1106 -0.0149 0.0707 98.9896 -43.8617 109.3093 24 -0.6715 -0.5585 -0.1275 6.4658 -4.5012 7.8653 -0.0124 0.0404 -0.3426 -0.6793 -0.0766 -0.182 -0.6038 -0.3288 0.089 0.0874 0.0348 0.0312 0.2454 -0.1332 0.3062 78.5918 -28.1875 100.1307 25 1.7607 -0.1503 -1.0603 -0.0218 0.3092 0.3848 0.0175 0.0817 0.1932 0.0159 0.048 0.1106 0.0014 -0.125 -0.0654 0.1188 -0.0118 -0.0002 0.0832 -0.0123 0.0916 94.881 -35.8622 105.0029 26 0.6788 -0.2188 0.3347 -0.0898 -0.3699 0.79 -0.0229 -0.0164 0.1319 -0.0342 0.0385 -0.0497 -0.0405 0.0026 -0.0156 0.1168 0.0072 0.0228 0.0038 -0.0146 0.0808 79.9942 -41.8784 100.8459 27 7.1878 3.8618 -2.0721 4.3913 0.0212 0.5299 0.1597 -0.2864 -0.1226 0.2474 -0.3938 0.2079 0.0838 0.0179 0.2341 0.1228 0.0203 0.0206 0.0602 -0.0235 0.0794 65.4873 -30.6563 99.0712 28 7.279 -3.7816 -3.6711 2.1886 1.7944 1.2881 -0.3623 -0.8707 0.0667 0.2382 0.4779 0.0582 0.3037 0.661 -0.1156 0.1203 -0.0079 0.0239 0.0746 -0.0125 0.1075 66.5488 -19.7145 110.4682 29 2.351 -0.671 1.2162 -0.0012 -0.114 0.7522 0.2252 -0.4984 0.0776 0.1002 -0.0824 0.0743 0.0642 -0.2614 -0.1428 0.2126 -0.0918 -0.0065 0.1352 -0.0341 0.1626 78.8975 -41.3638 98.2506 30 6.8282 -0.7028 -1.5144 0.8854 2.1861 -1.9839 0.0899 -0.5637 -0.2415 -0.2463 -0.0232 -0.1405 -0.1625 -0.1212 -0.0667 0.1291 -0.006 -0.0051 0.0695 -0.017 0.1031 88.9498 -33.8856 91.8956 31 4.9399 -0.4493 -1.8988 1.8807 -5.8756 2.942 0.0333 0.2688 -0.072 0.0001 0.1317 -0.0334 -0.59 -0.2414 -0.165 0.078 0.009 -0.0073 0.0651 -0.0081 0.0728 95.647 -33.9025 84.7257 32 3.5753 0.7461 -1.5275 2.1025 -0.6063 0.7823 0.0204 -0.3547 -0.2895 0.2045 0.0076 0.1598 -0.0236 0.2766 -0.028 0.1208 0.0539 -0.016 0.0888 0.0103 0.0934 86.8593 -52.3513 94.0165 33 0.8592 0.1411 0.1052 -1.3986 0.2217 -0.087 -0.0397 0.2145 0.1498 0.3021 0.24 0.1502 0.0527 -0.0639 -0.2002 0.0951 0.0032 -0.0207 0.0997 -0.0445 0.1136 100.1011 -40.8362 74.6031 34 5.0849 7.4449 -0.8044 30.6038 -6.9632 0.643 -0.1132 -0.2278 0.3272 -0.0177 -0.0133 -0.4945 0.0336 0.0424 0.1265 0.0764 0.0192 -0.0004 0.0933 -0.0006 0.0588 99.6815 -42.1584 102.1069 35 5.9578 6.807 -7.0284 10.0585 -8.3657 8.1545 0.1569 0.4901 0.121 -0.1247 0.0651 -0.1745 -0.223 -0.2566 -0.2221 0.1694 0.1037 -0.1007 0.2422 -0.0576 0.1699 111.0863 -27.4318 91.0484 36 1.0439 -5.0355 -3.8866 0.4031 -1.5661 16.1863 0.3271 0.4372 0.0631 0.2888 -0.5576 0.0212 0.279 0.2714 0.2306 0.0935 0.0168 -0.0489 0.0944 -0.0239 0.1259 94.4205 -61.6276 113.9825 37 2.1018 1.739 -2.3011 2.0279 -0.2959 0.0099 -0.3157 -0.1464 -0.3865 0.1875 -0.3452 -0.4874 -0.0223 0.3024 0.6609 0.1184 0.0495 0.0085 0.1106 -0.0022 0.1315 98.9893 -58.4684 118.0542 38 -0.1709 2.3313 -2.1724 20.7318 -3.5711 1.3958 0.0933 0.3982 -0.2643 1.4233 -0.7658 -0.3321 -0.0611 0.6469 0.6725 0.0884 0.0571 -0.0053 0.2045 -0.0873 0.2354 112.8925 -61.5582 115.349 39 0.9053 2.5265 0.7033 4.9876 1.3335 0.8248 0.1045 -0.0149 -0.1429 0.0461 -0.0465 -0.2733 0.2109 0.0868 -0.058 0.1021 0.0583 -0.0186 0.0801 0.0039 0.0678 104.1052 -58.6858 108.3654 40 2.4643 3.7096 0.0228 4.2745 0.053 0.5583 0.2748 0.1596 -0.2343 0.306 -0.29 -0.0857 0.0948 -0.0484 0.0152 0.1477 0.0926 0.0035 0.1122 0.003 0.085 98.7826 -67.7041 112.54 41 2.1853 0.8417 -0.3875 -0.808 -0.2923 2.1638 0.0676 -0.1334 -0.2052 -0.3333 -0.2142 0.1326 0.067 0.4695 0.1466 0.0958 0.0211 -0.009 0.1197 0.0054 0.0707 102.9664 -38.9126 133.3018 42 0.5577 -0.0432 2.7075 -0.1305 -0.9325 3.436 0.0685 -0.0971 -0.0483 -0.2188 -0.0959 -0.0808 -0.1117 -0.575 0.0273 0.0855 0.0271 -0.0053 0.0832 -0.0194 0.1003 94.6713 -35.9628 140.1631 43 2.6964 -0.9911 1.0239 2.6063 1.0611 -1.1714 -0.3271 0.5215 0.4894 -0.4053 0.3907 -0.1885 0.1236 -0.03 -0.0636 0.1543 0.0144 -0.0386 0.1704 0.015 0.0795 117.6038 -34.1204 125.2723 44 1.7188 -1.5845 -0.3446 5.5753 -0.0264 1.1043 -0.1333 -0.0096 -0.109 -0.1599 0.1034 0.5083 0.1601 -0.0303 0.0299 0.1142 0.0035 -0.0811 0.1002 -0.0087 0.0848 105.1154 -42.1578 132.798 45 -6.1543 7.6649 -5.9371 32.9005 -14.4093 25.1714 0.796 -0.4912 -1.2698 0.266 -0.6444 -0.7195 0.1475 1.7461 -0.1515 0.0878 0.0122 -0.0103 0.0632 -0.0062 0.0814 113.4025 -56.9642 133.1457 46 0.1257 0.294 0.3106 -0.1412 -0.1991 -0.2802 -0.0975 -0.0965 0.1026 0.0347 0.0383 -0.1362 -0.0036 0.0408 0.0592 0.1554 0.0466 -0.0249 0.1022 -0.0063 0.0817 104.9348 -40.3501 140.6232 47 2.3326 -0.3349 -1.3827 2.4066 -0.4312 3.4421 0.066 0.2749 0.3125 -0.3735 -0.0847 -0.1703 -0.3051 -0.0187 0.0187 0.1449 0.0156 -0.0906 0.0704 -0.0128 0.1434 112.4757 -31.7023 146.2326 48 1.2046 -0.709 0.0583 4.422 -1.0016 0.8855 -0.0414 0.191 -0.2639 0.1226 -0.0158 0.5063 -0.0407 0.1173 0.0572 0.0613 0.0272 0.0238 0.0836 0.0004 0.0645 127.244 -50.7388 147.7796 49 4.0954 2.5812 -0.2406 -1.3173 0.3668 3.6651 -0.4019 0.3224 0.0754 0.1361 0.294 -0.232 -0.1767 0.5565 0.1079 0.1551 -0.0661 -0.0394 0.1117 -0.0083 0.1112 124.2838 -26.6388 147.5458 50 1.3651 -0.2538 -0.9355 2.6788 -0.0593 0.6598 -0.442 0.0933 0.1359 -0.1412 0.1065 -0.4108 0.1012 0.0963 0.3355 0.106 -0.0664 0.0256 0.1154 0.0039 0.0626 123.9348 -33.8859 151.8046 51 2.1287 0.8822 -3.0862 -3.0603 -3.1284 1.1355 -1.0278 -0.3334 -0.1041 0.3451 -0.1102 0.1 -0.0156 0.3659 1.138 0.0896 -0.0444 -0.0021 0.1491 0.0101 0.1114 123.1076 -28.1343 153.3479 52 14.3984 0.0728 -7.6439 -1.8471 -1.886 6.4198 -0.8422 0.7689 -1.3033 0.1497 -0.4991 0.4611 0.4089 0.0233 1.3413 0.0953 -0.0552 -0.0418 0.15 0.058 0.1292 129.4351 -38.3403 151.0802 53 0.3219 0.1971 -0.123 1.0386 0.1024 2.2292 -0.0969 -0.0049 0.0717 -0.1543 0.0384 -0.183 -0.1873 0.1107 0.0584 0.1764 -0.0021 -0.0737 0.1027 0.012 0.1034 118.8602 -35.6004 150.21 54 2.9669 -2.4049 2.8462 -5.0288 6.5658 -3.1736 -0.2075 -0.0628 0.3207 -0.2458 0.0704 -0.0905 0.3668 0.3274 0.1372 0.1135 0.0556 -0.0867 0.121 -0.0027 0.1136 109.9149 -27.9186 141.5385 55 19.6613 7.0321 -10.6505 17.1447 0.7844 12.6759 -0.8928 1.7548 0.3243 -0.4405 1.0781 0.3718 0.5105 -1.1948 -0.1853 0.0889 0.0127 0.0177 0.0712 -0.0097 0.078 91.1828 -53.3423 137.4545 56 0.5977 -0.2811 -1.8366 5.519 -1.8848 0.5729 0.0065 0.0859 0.1978 0.2998 0.183 -0.1267 0.0643 -0.1764 -0.1895 0.0817 0.0348 -0.0519 0.1075 -0.0134 0.1032 97.3578 -33.5729 138.7115 57 1.5685 2.4867 -2.1671 2.0383 -1.2431 2.7238 -0.1352 0.0047 0.0995 -0.0205 0.0972 0.124 -0.2486 -0.2473 0.0381 0.1244 0.041 -0.0408 0.0853 -0.026 0.1087 92.2632 -27.4434 138.9997 58 2.1564 1.2002 2.4703 -7.2575 -0.221 5.2715 -0.2134 -0.6452 1.1567 0.0952 0.0808 -1.1053 -0.0372 -0.9644 0.1327 0.1368 -0.045 0.0744 0.1302 -0.0701 0.1482 74.9469 -28.5294 147.1194 59 4.4423 0.3399 -0.026 3.2336 0.6071 0.7584 -0.0036 0.3549 0.5536 0.095 0.1743 -0.4689 -0.1374 -0.1738 -0.1707 0.1562 0.071 -0.0781 0.1497 -0.1355 0.2836 91.9962 -38.9578 138.914 60 7.6505 3.7255 3.063 8.4311 -2.7111 4.4371 0.2158 -0.4468 -1.0668 -0.217 -0.18 -0.3278 0.1982 -0.5682 -0.0358 0.0786 -0.0373 0.0204 0.1884 -0.0157 0.0944 84.7211 -36.5367 144.1242 61 2.4944 -0.4743 -3.3743 5.2327 -4.5648 0.9733 0.4182 -0.246 0.1815 -0.3988 -0.1929 -0.5409 0.5089 -0.2039 -0.2253 0.1073 0.0148 -0.0625 0.1434 -0.0582 0.1565 138.1853 -50.386 180.2916 62 1.9054 1.8321 1.759 12.024 -4.7829 4.0248 0.3929 -0.3683 -0.2671 -0.4517 -0.3093 -0.3081 0.1931 -0.0495 -0.0835 0.0717 0.0012 -0.0452 0.1575 -0.0146 0.05 129.7416 -49.3132 189.4451 63 2.4515 2.8877 -1.2305 0.8268 0.9552 -1.1693 -0.1981 0.2606 0.4086 0.0655 -0.0931 0.2001 -0.2716 0.2956 0.2912 0.1041 0.0585 -0.04 0.1372 -0.0381 0.0855 130.1194 -48.0433 179.6151 64 1.317 -1.394 -1.2656 6.2311 -3.7351 2.6713 -0.2962 -0.1739 -0.1383 0.1988 0.5078 0.7734 -0.1482 0.2876 -0.2116 0.0991 -0.0038 -0.0306 0.1078 0.0003 0.0754 132.7678 -49.6129 180.2558 65 25.5254 9.2171 9.1998 -1.757 4.8236 14.2642 -0.0167 0.7297 0.0531 0.4433 -0.5337 -0.7187 -0.1724 -1.3156 0.5504 0.2045 -0.0142 0.0232 0.1591 0.0564 0.0979 127.4126 -32.7596 163.3657 66 0.1106 0.9826 0.8516 -0.9658 -0.4372 0.6602 -0.0324 0.1512 0.0283 0.0078 0.066 -0.0362 0.1094 0.0169 -0.0335 0.1401 -0.0178 -0.0512 0.1163 -0.01 0.0954 129.9983 -53.8594 168.6897 67 -0.0863 -1.4453 2.4504 1.7936 1.0014 -0.8839 -0.0102 0.3399 0.81 -0.385 0.08 -0.3935 0.0478 0.1493 -0.0698 0.2426 0.1104 -0.077 0.1721 0.0635 0.3511 118.3514 -43.2553 157.0764 68 0.4796 0.3375 -1.9161 0.8005 -2.6402 3.2062 0.0036 0.1059 0.0934 0.2507 0.0045 0.0829 -0.2355 0.0025 -0.0081 0.1264 -0.0201 -0.0213 0.0967 -0.0443 0.0895 123.6573 -47.1956 162.0071 69 2.4916 -2.8619 -1.3854 5.2021 1.169 -0.2701 0.0635 -0.1447 0.1001 -0.2298 -0.2213 -0.329 -0.0228 0.1922 0.1578 0.0738 -0.0341 -0.0024 0.1374 0.0042 0.0647 136.7096 -42.9415 141.2842 70 2.0194 1.2217 -0.7445 -2.311 1.8632 -1.5235 0.0542 -0.0688 -0.1118 -0.1223 -0.6165 -0.1886 0.0385 0.5803 0.5623 0.0714 -0.0158 0.0021 0.0844 -0.0167 0.0953 129.7223 -45.6768 150.2081 71 11.0856 5.7556 -7.5759 11.4275 -2.9208 6.374 0.1031 -0.8051 0.1894 -0.662 -0.0146 -0.4175 0.0638 0.7016 -0.0884 0.0941 0.021 -0.0308 0.1194 -0.0345 0.0858 133.0528 -54.3035 153.1871 72 1.9954 -2.5148 2.5808 1.0906 3.3538 14.5206 -0.3357 0.0157 -0.0556 -0.1771 0.082 -0.0253 -0.6425 0.6581 0.2537 0.0744 -0.0056 -0.0149 0.0789 -0.0028 0.0849 123.809 -60.6715 159.4746 73 0.8361 -0.22 0.3176 1.4207 -1.0187 1.966 -0.0229 0.0081 0.0492 -0.1245 0.0279 0.1251 0.2173 -0.1161 -0.005 0.0866 0.0165 -0.0482 0.0746 -0.023 0.1198 115.3529 -50.2955 154.6875 74 0.5819 0.3882 -0.6112 0.8697 -0.6954 3.2167 -0.0186 -0.0627 -0.027 -0.2047 -0.0169 -0.0678 -0.4247 0.6333 0.0355 0.2197 -0.0635 0.0098 0.1919 -0.0421 0.097 134.0935 -47.4782 143.7121 75 5.9474 1.5377 -4.1405 1.9599 -1.6774 20.4623 0.011 0.0839 0.4928 -0.1715 -0.0163 0.4232 -0.9517 0.5047 0.0054 0.0884 0.0298 -0.0275 0.0739 -0.0228 0.0893 109.1747 -45.0025 161.0741 76 -0.5876 -0.7568 0.3413 1.1416 -0.22 0.1601 0.178 -0.2434 -0.038 -0.0342 -0.1959 0.0307 -0.0219 -0.0763 0.0179 0.1015 0.0252 -0.022 0.0957 -0.0006 0.0965 111.5744 -55.8803 160.537 77 6.0734 0.2529 -4.0149 -2.8896 2.1752 3.9436 0.6422 -0.4748 0.2076 -0.5033 -0.136 -0.0722 -0.2039 0.3406 -0.5061 0.1097 -0.0467 0.0006 0.1281 0.0269 0.1014 127.1813 -51.4563 176.1451 78 0.217 0.6511 0.0018 24.7974 8.1891 3.133 0.0355 -0.1614 -0.1875 -0.1875 -0.2419 0.3881 0.2745 -0.2817 0.2064 0.2414 -0.0538 -0.0587 0.4604 0.1772 0.145 127.8415 -79.3484 165.3636 79 1.4956 -0.8812 0.2805 0.88 -0.2478 0.3325 0.1373 -0.1468 -0.0146 0.0436 -0.205 -0.1329 0.0543 -0.1838 0.0676 0.0917 0.0107 -0.0246 0.1262 0.0016 0.0663 125.182 -51.7461 182.4143 80 1.0544 -0.3308 -2.1177 1.0973 0.6097 0.9144 -0.2566 -0.4007 0.2553 0.0711 0.034 -0.3346 -0.1267 -0.3903 0.2226 0.0799 -0.0383 0.0284 0.1655 -0.0401 0.1119 117.4062 -41.2066 187.9513 81 1.0847 -0.6325 -1.3368 1.8089 -0.5346 1.9914 -0.1743 0.1011 -0.2633 0.177 0.1447 0.1914 0.0689 0.0418 0.0297 0.1096 -0.037 -0.0581 0.1329 0.0324 0.1421 147.8836 -48.4761 194.6334 82 7.7018 2.4919 -0.6413 -0.8291 0.6369 3.1183 -0.0059 -0.1792 0.8202 -0.5479 0.3224 0.6686 -0.2632 -0.2138 -0.3165 0.1021 0.0124 -0.0508 0.1193 0.0081 0.1083 150.2999 -39.3029 184.2233 83 3.0099 -2.1293 -2.344 2.5321 0.716 3.6912 0.3959 -0.2275 0.1931 -0.1015 -0.157 -0.5566 -0.153 0.0625 -0.2389 0.1011 -0.0407 -0.0353 0.122 0.014 0.0763 152.7625 -46.5021 192.5044 84 13.3059 -6.5591 4.6411 6.9615 -3.207 8.9651 -0.121 -0.2082 -0.6876 0.5655 -0.0251 -0.367 0.8017 0.8658 0.1461 0.2372 -0.069 0.0891 0.3026 -0.0503 0.1049 147.6724 -51.8716 212.1342 85 8.4194 -2.641 -3.1594 -0.3443 -0.1513 0.1704 0.1971 -0.417 -0.1899 -0.1347 -0.2432 0.078 0.0316 -0.2224 0.0461 0.1331 -0.0349 -0.0344 0.0899 0.0179 0.0743 155.3512 -51.9936 200.2914 86 8.5567 7.6666 0.5736 17.7996 2.9068 4.1311 0.4751 0.0025 0.0752 0.9849 -0.9511 1.5036 -0.5022 -0.9572 0.476 0.1734 0.0896 0.0085 0.253 -0.0674 0.1071 156.6819 -40.8442 200.1238 87 7.0399 -7.112 0.6194 20.1833 3.6604 5.2339 0.1743 -1.2794 0.4535 -0.3083 -0.0265 1.1522 -0.9978 -0.1491 -0.1478 0.1244 -0.0518 -0.031 0.1212 -0.0096 0.1254 163.8449 -22.3184 211.3191 88 1.5459 0.7817 -0.5239 0.4038 -0.2061 1.7583 -0.111 0.2789 -0.0853 -0.2179 0.055 0.0976 0.0655 -0.09 0.0559 0.1111 -0.0268 0.0087 0.1126 0.0359 0.0607 161.5115 -47.651 206.2002 89 0.282 2.8293 1.7005 16.274 0.7654 5.9973 0.1559 -0.2502 0.4264 -0.8328 -0.5008 0.6668 -0.15 -0.447 0.345 0.0983 -0.0578 -0.0195 0.1484 0.0002 0.1214 150.5511 -65.7089 217.9951 90 -0.6099 0.7198 -0.8503 4.2323 1.2933 0.6921 0.0299 -0.2027 -0.0255 -0.4328 -0.0482 0.4307 -0.1282 -0.3714 0.0184 0.1178 -0.0504 -0.043 0.1543 -0.0135 0.1464 146.0348 -46.0055 224.4448 91 4.1475 1.719 -0.7 0.3827 -1.1977 1.3439 0.0649 -0.1317 -0.1317 -0.0808 0.0626 0.0069 -0.0465 -0.0655 -0.1276 0.0901 -0.0203 -0.018 0.0909 0.0175 0.0959 159.7249 -56.4694 213.4124 92 0.8934 0.4379 -3.7711 1.7338 2.8341 8.5597 0.1644 -0.0329 0.1403 -0.0831 -0.1375 0.1961 -0.2254 -0.0198 -0.0269 0.0833 -0.0138 -0.0409 0.0935 0.0478 0.116 167.0475 -51.5388 218.8873 93 28.2578 2.8735 -8.0212 -7.3266 -4.5615 9.4833 0.0538 1.4433 -0.3372 -0.0967 0.5984 -1.0854 0.2084 -1.0449 -0.6522 0.0842 0.0045 0.0074 0.0585 -0.0016 0.0753 168.889 -60.8039 204.1988 94 1.1864 -1.0511 0.3549 1.1374 0.4252 0.9816 -0.3254 -0.0763 -0.2763 0.1243 0.078 0.1518 -0.249 -0.0855 0.2474 0.1555 -0.0385 -0.0226 0.1149 0.0389 0.0884 161.29 -40.7441 213.9467 95 2.8903 2.9945 -2.6632 1.669 -2.2342 -1.3587 -0.398 0.2134 -0.3254 -0.548 -0.1201 -0.2879 -0.3703 0.2903 0.5181 0.073 0.0133 -0.0147 0.117 -0.0362 0.0841 159.6577 -47.2951 212.0139 96 -0.6564 14.0289 2.1749 9.0108 -1.658 4.1465 -0.8114 0.2763 0.0586 0.3186 1.0878 0.6167 0.2154 0.4919 -0.2764 0.0677 0.005 -0.007 0.1406 0.0062 0.072 162.2283 -46.8399 196.1349 97 10.2922 -13.4914 -0.0382 22.2618 0.7335 0.6204 0.0653 -0.3134 -0.3323 0.1216 0.037 -0.7992 0.1349 0.0453 -0.1023 0.1874 -0.1661 -0.0199 0.2935 0.0761 0.1982 165.0762 -57.5832 196.7071 98 -0.053 0.8676 -0.1484 0.4198 -0.6846 -0.069 -0.0536 0.2469 -0.0122 -0.1234 -0.0405 -0.0535 -0.2514 0.0664 0.0941 0.1043 -0.0707 -0.0313 0.1582 0.0328 0.0735 154.7848 -41.926 189.3134 99 4.0677 -5.3721 -0.3317 10.2557 2.9987 13.4271 -0.2682 0.6984 -0.4708 0.0219 -0.4991 0.6781 -1.2542 -1.367 0.7673 0.1141 -0.0072 0.0001 0.0616 0.0175 0.1112 156.4736 -22.7927 189.6568 100 1.3659 0.4359 3.0195 4.169 2.7536 3.6085 0.0814 0.2203 0.3476 -0.6867 -0.7038 0.5973 -1.1424 -0.4238 0.6224 0.1239 -0.012 -0.0435 0.1443 0.0868 0.165 155.9161 -26.1424 186.9043 101 1.9818 0.201 0.1149 1.4505 0.4992 0.5887 0.0843 0.0485 -0.2445 -0.1267 -0.1528 0.1274 -0.0313 -0.153 0.0685 0.1121 -0.0113 -0.0396 0.1053 0.01 0.0845 173.8245 -40.8382 244.8155 102 -0.8561 5.1696 -0.47 7.5629 1.3318 4.3552 -0.2513 -0.0362 -0.222 -0.4538 0.3026 0.1037 0.0201 -0.088 -0.0514 0.0821 0.0044 0.023 0.0883 -0.0133 0.0861 180.0264 -30.8303 239.1838 103 2.9499 1.7739 0.9042 0.6594 2.7078 1.1498 -0.0065 0.2494 -0.1423 0.4085 0.2407 -0.1753 0.0132 0.3024 -0.2341 0.1076 0.0027 -0.0602 0.1276 -0.016 0.113 178.8967 -36.1111 246.5378 104 -0.0085 0.0021 0.5197 3.2526 0.8462 0.9188 -0.2823 0.1565 0.0313 -0.6537 0.0579 -0.2911 -0.301 0.0734 0.2244 0.2054 -0.0529 -0.1026 0.1048 0.0895 0.1484 174.296 -20.3994 235.7709 105 6.3374 -4.6584 -2.1053 6.8136 2.6185 -0.162 -0.1176 -0.5571 0.4849 0.6876 0.2113 0.2422 0.4594 0.2627 -0.0937 0.2691 -0.1192 0.0304 0.158 -0.006 0.1532 158.7096 -40.6543 246.297 106 6.1931 3.1752 -3.5973 0.9401 -1.7077 3.1119 -0.6745 0.0155 -0.6901 -0.4091 0.0621 -0.6347 0.3555 -0.2669 0.6124 0.1129 0.0252 -0.0204 0.0896 -0.0247 0.1039 154.4776 -43.2063 241.7926 107 21.3181 1.3802 -2.9284 4.1602 0.9201 14.8807 0.0446 1.0251 -1.266 -0.4329 -0.207 -1.06 -0.0014 0.9897 0.1624 0.1077 -0.0345 0.0089 0.1094 0.0381 0.1214 172.589 -29.7946 210.4512 108 -0.0636 0.295 0.2443 -0.5981 -0.213 1.0442 -0.0201 -0.0712 -0.0495 0.063 0.0253 0.1261 -0.0567 -0.0471 -0.0052 0.092 -0.0383 -0.0233 0.0679 0.0019 0.0885 160.1738 -42.3949 225.3067 109 11.0145 -5.4865 -12.6328 4.6064 4.3944 15.1886 0.8517 0.1311 0.8796 -0.9078 -0.0305 -0.2692 -0.1259 -0.2221 -0.8212 0.1626 -0.0158 -0.0951 0.144 0.0414 0.1379 152.5947 -61.2424 213.4109 110 0.8066 -2.0736 -5.1581 3.492 6.0087 10.9405 -0.0687 -0.0848 -0.3537 0.2006 0.138 0.2326 0.1468 0.356 -0.0693 0.0856 -0.0308 -0.0425 0.1053 0.0205 0.1207 151.6705 -53.3084 230.8335 111 1.4419 1.7 -0.6909 8.008 -2.7309 1.3414 -0.1816 -0.2212 -0.1222 -0.7998 0.138 -0.0078 0.3666 -0.1733 0.0436 0.0955 0.0238 -0.0342 0.1537 0.0072 0.0987 153.2218 -39.2395 227.3674 112 0.7806 -1.9241 1.2693 1.6269 0.9218 3.4612 0.1703 0.2649 0.2721 -0.3056 -0.0722 -0.0181 0.0846 -0.1403 -0.0981 0.0905 -0.0274 -0.0079 0.0935 0.056 0.0986 150.9019 -41.1128 218.1576 113 -0.2337 -0.312 -0.2261 0.3671 0.9356 1.8902 0.2823 -0.2297 0.3457 -0.0976 0.2235 -0.1987 -0.2123 0.7678 -0.5058 0.3048 -0.1182 -0.2007 0.1852 0.106 0.2263 198.485 -46.3706 186.7152 114 2.0733 0.3141 -0.1633 1.6547 0.3266 -0.8465 -0.1064 0.1477 0.0777 0.02 -0.0671 0.2882 -0.0129 0.1155 0.1736 0.1781 -0.0633 -0.042 0.1037 0.0109 0.0704 153.2318 -31.2756 224.0114 115 7.3718 -0.016 -3.1849 0.6647 -0.5807 1.7942 0.336 0.2749 -0.3398 -0.1198 -0.2536 0.0312 -0.5258 -0.4024 -0.0824 0.1174 -0.0251 -0.0304 0.0805 0.005 0.0826 164.0786 -32.8876 236.2761 116 40.2302 -1.8543 -1.5845 9.8232 -11.8258 16.0047 -0.1941 -1.3794 1.6736 -0.256 1.1406 0.2886 -0.1448 -2.0479 -0.9464 0.132 -0.0344 -0.0133 0.0888 -0.02 0.0949 179.5838 -42.4857 234.3096 117 19.0282 -11.4682 1.7046 9.7778 -1.6769 1.1842 0.8141 -2.2961 0.5884 -1.346 0.3929 0.5124 -0.0471 -0.4563 -1.207 0.319 -0.2437 0.0427 0.2899 -0.0313 0.2428 162.4377 -18.9652 233.0075 118 1.5498 0.6945 -0.8695 0.3564 -0.14 0.3751 -0.1075 0.1146 -0.2608 0.0566 -0.0209 -0.0656 -0.0853 0.0012 0.1283 0.1154 -0.0218 -0.0733 0.1115 0.0226 0.1234 178.8085 -35.8314 237.2739 119 4.0395 1.4922 -1.7134 4.3596 1.7269 6.2899 -0.1187 0.4212 -0.1806 -0.1497 0.2617 -0.1363 0.1831 -0.2031 -0.143 0.08 -0.0482 -0.017 0.0775 -0.0107 0.0879 186.7182 -25.072 221.6414 120 4.159 -1.376 -3.2626 0.4152 0.4928 2.4835 -0.2737 0.1275 0.0259 -0.0959 0.2189 -0.1338 0.0885 0.161 0.0548 0.1107 -0.0299 -0.0458 0.1081 0.0333 0.1256 187.6609 -28.1772 231.954
Refinement TLS group Show large table (7 x 120) Hide large table ID Refine-ID Refine TLS-ID Auth asym-ID Label asym-ID Auth seq-ID Label seq-ID 1 X-RAY DIFFRACTION 1 AA3 - 29 17 - 43 2 X-RAY DIFFRACTION 2 AA30 - 58 44 - 72 3 X-RAY DIFFRACTION 3 AA59 - 80 73 - 94 4 X-RAY DIFFRACTION 4 AA81 - 109 95 - 123 5 X-RAY DIFFRACTION 5 AA110 - 124 124 - 138 6 X-RAY DIFFRACTION 6 AA125 - 139 139 - 153 7 X-RAY DIFFRACTION 7 AA140 - 170 154 - 184 8 X-RAY DIFFRACTION 8 AA171 - 182 185 - 196 9 X-RAY DIFFRACTION 9 AA183 - 193 197 - 207 10 X-RAY DIFFRACTION 10 AA194 - 212 208 - 226 11 X-RAY DIFFRACTION 11 AA213 - 230 227 - 244 12 X-RAY DIFFRACTION 12 AA231 - 246 245 - 260 13 X-RAY DIFFRACTION 13 AA247 - 252 261 - 266 14 X-RAY DIFFRACTION 14 AA253 - 265 267 - 279 15 X-RAY DIFFRACTION 15 AA266 - 292 280 - 306 16 X-RAY DIFFRACTION 16 AA293 - 312 307 - 326 17 X-RAY DIFFRACTION 17 AA313 - 327 327 - 341 18 X-RAY DIFFRACTION 18 AA328 - 367 342 - 381 19 X-RAY DIFFRACTION 19 AA368 - 402 382 - 416 20 X-RAY DIFFRACTION 20 AA403 - 409 417 - 423 21 X-RAY DIFFRACTION 21 BB4 - 42 18 - 56 22 X-RAY DIFFRACTION 22 BB43 - 58 57 - 72 23 X-RAY DIFFRACTION 23 BB59 - 79 73 - 93 24 X-RAY DIFFRACTION 24 BB80 - 92 94 - 106 25 X-RAY DIFFRACTION 25 BB93 - 111 107 - 125 26 X-RAY DIFFRACTION 26 BB112 - 154 126 - 168 27 X-RAY DIFFRACTION 27 BB155 - 182 169 - 196 28 X-RAY DIFFRACTION 28 BB183 - 205 197 - 219 29 X-RAY DIFFRACTION 29 BB206 - 219 220 - 233 30 X-RAY DIFFRACTION 30 BB220 - 228 234 - 242 31 X-RAY DIFFRACTION 31 BB229 - 237 243 - 251 32 X-RAY DIFFRACTION 32 BB238 - 264 252 - 278 33 X-RAY DIFFRACTION 33 BB265 - 291 279 - 305 34 X-RAY DIFFRACTION 34 BB292 - 300 306 - 314 35 X-RAY DIFFRACTION 35 BB301 - 322 315 - 336