Software Name Version Classification XSCALEdata scaling PHASERphasing PHENIXrefinement PDB_EXTRACT3.2 data extraction XDSdata reduction
Refinement Method to determine structure : MOLECULAR REPLACEMENT / Resolution : 1.65→48.937 Å / SU ML : 0.15 / Cross valid method : THROUGHOUT / σ(F) : 0 / Phase error : 16.99 Rfactor Num. reflection % reflection Rfree 0.1741 14699 6.04 % Rwork 0.1405 - - obs 0.1425 243259 94.51 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 ÅDisplacement parameters Biso max : 73.39 Å2 / Biso mean : 21.3645 Å2 / Biso min : 5.63 Å2 Refinement step Cycle : final / Resolution : 1.65→48.937 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 17082 0 438 2209 19729 Biso mean - - 20.29 30.52 - Num. residues - - - - 2330
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.009 18094 X-RAY DIFFRACTION f_angle_d1.022 24842 X-RAY DIFFRACTION f_chiral_restr0.057 2785 X-RAY DIFFRACTION f_plane_restr0.007 3467 X-RAY DIFFRACTION f_dihedral_angle_d11.91 10945
LS refinement shell Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 30
Show large table (7 x 30) Hide large table Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)1.65-1.6688 0.2685 426 0.2358 6907 7333 86 1.6688-1.6884 0.2696 477 0.234 6862 7339 86 1.6884-1.709 0.2475 494 0.2102 6924 7418 87 1.709-1.7306 0.2391 496 0.2015 7058 7554 88 1.7306-1.7534 0.2371 447 0.1978 7100 7547 89 1.7534-1.7774 0.231 454 0.187 7188 7642 89 1.7774-1.8028 0.2294 454 0.1816 7357 7811 91 1.8028-1.8297 0.2093 473 0.1713 7301 7774 91 1.8297-1.8583 0.2079 481 0.1731 7396 7877 92 1.8583-1.8888 0.2171 449 0.1679 7437 7886 92 1.8888-1.9214 0.2063 455 0.1642 7574 8029 94 1.9214-1.9563 0.2119 489 0.1515 7580 8069 95 1.9563-1.9939 0.1828 495 0.1474 7626 8121 95 1.9939-2.0346 0.201 514 0.1517 7714 8228 96 2.0346-2.0789 0.1986 491 0.1472 7741 8232 96 2.0789-2.1272 0.1797 497 0.1398 7847 8344 97 2.1272-2.1804 0.1565 510 0.1308 7780 8290 97 2.1804-2.2394 0.1715 524 0.1296 7825 8349 98 2.2394-2.3053 0.166 512 0.1241 7880 8392 98 2.3053-2.3797 0.1511 503 0.1212 7901 8404 98 2.3797-2.4647 0.156 492 0.1216 7933 8425 98 2.4647-2.5634 0.1576 491 0.1204 7944 8435 98 2.5634-2.6801 0.1684 481 0.123 7975 8456 99 2.6801-2.8213 0.1657 508 0.1245 7965 8473 98 2.8213-2.9981 0.1587 520 0.1301 7962 8482 98 2.9981-3.2295 0.1664 491 0.1342 7965 8456 99 3.2295-3.5544 0.165 533 0.1345 7966 8499 98 3.5544-4.0686 0.1446 506 0.1259 7971 8477 98 4.0686-5.1251 0.1302 517 0.1103 7979 8496 98 5.1251-48.958 0.1777 519 0.1585 7902 8421 96
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 48) 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 1.3594 -0.4777 -0.2358 1.9576 -0.0377 1.1609 -0.0017 -0.0159 -0.236 -0.0253 0.011 0.0868 0.196 -0.1075 -0.0073 0.0966 -0.0323 0.0012 0.1049 0.0137 0.1481 -8.9617 -8.9799 3.5869 2 1.9088 0.5348 -1.5642 1.3814 -1.0453 2.7462 -0.0059 0.1913 0.0568 -0.1006 0.0553 0.1337 0.032 -0.1971 -0.059 0.0738 0.0041 -0.0372 0.127 0.0095 0.1401 -15.7684 3.8578 -3.55 3 1.4262 -0.0143 -0.5207 0.3734 -0.0081 1.4209 -0.0154 0.1364 0.0425 -0.0313 0.0182 0.0492 0.0438 -0.1119 -0.0038 0.0974 -0.0211 -0.0157 0.0567 0.009 0.0931 1.1064 3.1473 -7.7138 4 1.3472 0.2322 -0.0073 1.2632 1.0093 2.9802 0.0343 -0.0509 0.1451 0.0728 -0.048 0.0824 -0.1066 -0.0665 0.0213 0.0829 -0.0106 0.0017 0.0401 0.0031 0.0895 7.051 8.1009 -2.0757 5 1.4122 0.2434 -0.0393 0.6486 -0.2013 1.2411 0.0129 0.0088 -0.1863 -0.0391 -0.0041 0.0284 0.1428 -0.033 -0.0115 0.0902 0.0015 -0.0067 0.0677 0.0119 0.1041 2.5506 -6.5215 3.6181 6 2.9978 -0.332 3.2038 1.5597 -0.1847 3.7023 -0.2473 -0.4656 0.4689 0.1266 0.0568 -0.0374 -0.4501 -0.1818 0.1742 0.3201 -0.0023 0.0291 0.2563 -0.1407 0.2603 8.0214 19.2536 22.1161 7 1.7936 0.2023 0.2879 0.8676 -0.3062 1.1484 -0.0401 -0.444 0.1069 0.1875 0.0406 0.0343 -0.0707 -0.0659 -0.0036 0.2095 0.0085 0.0236 0.2981 -0.0215 0.0866 8.7095 1.9959 30.6111 8 2.3482 0.3873 0.0492 0.6647 0.5417 0.7636 0.1499 -0.5075 -0.0549 0.3624 -0.0325 -0.0552 -0.0382 0.013 -0.111 0.3239 0.01 -0.0045 0.4697 -0.0114 0.111 11.1786 1.2947 39.3581 9 1.8315 -0.0069 -1.6742 0.7174 0.4217 1.8437 -0.0649 -0.4964 -0.2325 0.2528 0.0416 -0.0437 0.1356 0.0176 0.0407 0.2791 -0.0097 -0.0225 0.3717 0.0993 0.1426 16.8789 -11.4372 34.8709 10 1.8716 0.4834 -0.7405 1.279 -0.7381 1.1241 0.0033 -0.3303 -0.0735 0.1447 -0.0096 -0.0793 -0.0053 0.0172 0.0051 0.1487 0.0001 -0.0264 0.1504 0.0051 0.0672 23.2764 -4.2355 21.5814 11 2.8634 1.0849 1.2501 1.9239 1.7314 1.637 0.0837 -0.2065 -0.1741 0.2289 -0.105 0.0454 0.0916 -0.0756 0.0319 0.1167 0.0037 -0.0033 0.0969 0.0407 0.0736 20.2434 -8.7636 14.0205 12 1.5996 0.1971 0.5508 1.69 0.9637 1.7867 -0.0132 -0.2408 0.1607 0.0791 0.0111 -0.0398 -0.1915 0.0266 0.0136 0.1356 0.0021 0.0071 0.1351 -0.0104 0.074 12.3623 5.3212 17.7672 13 0.832 0.0593 0.1363 1.5514 0.4953 0.7649 -0.0098 0.1366 0.2039 -0.0466 0.0164 -0.0959 -0.0741 0.045 -0.0084 0.1212 -0.0251 0.0137 0.0825 0.0358 0.1234 32.5282 16.76 -17.1866 14 2.7712 -0.9747 0.0432 1.1143 0.0884 0.4965 0.0635 0.4303 0.2618 -0.2013 -0.015 -0.0864 -0.2461 -0.0109 -0.0068 0.214 -0.0279 0.0127 0.1939 0.0807 0.1425 29.8937 19.7932 -28.3597 15 1.8213 0.3481 0.0162 0.7227 0.1377 1.0976 0.01 0.4219 0.0423 -0.1424 0.0034 -0.0008 -0.0548 -0.0899 -0.0242 0.1798 -0.0196 -0.0057 0.181 0.0303 0.0922 20.463 9.169 -31.1397 16 1.5271 -0.0881 -0.5281 0.607 0.0999 1.1521 0.0189 0.185 0.1748 -0.0408 0.0192 0.0646 -0.0738 -0.0909 -0.0364 0.1137 -0.0137 -0.0169 0.0731 0.0322 0.092 12.6506 10.4972 -17.5468 17 1.9042 -0.6778 -1.0331 1.3211 0.6645 1.7475 -0.0295 -0.0213 0.1028 0.0187 0.0552 -0.0137 0.0286 0.0922 -0.0225 0.0992 -0.0062 -0.0118 0.0383 0.0128 0.0728 20.3249 6.2595 -10.8889 18 3.1729 -1.8833 -0.6168 5.1964 0.8024 0.9351 0.0003 0.1249 -0.0652 -0.1432 0.0013 -0.0474 0.0073 0.022 -0.0025 0.0931 -0.0128 -0.0075 0.0543 0.0065 0.0399 15.8606 0.339 -12.3851 19 0.8556 -0.1039 -0.0376 1.052 -0.0606 0.7314 -0.0124 0.0213 0.1276 0.0701 0.018 -0.0178 -0.0524 -0.0003 -0.0034 0.1038 -0.016 -0.0047 0.0458 0.001 0.0979 27.7799 10.8742 -8.3665 20 2.1201 -1.1448 1.9953 5.2144 -2.1613 3.02 0.1146 0.1884 -0.1699 -0.505 -0.0988 0.0104 0.4623 0.0744 0.001 0.2018 0.0321 0.0066 0.1025 -0.0614 0.2269 31.9096 -21.2193 -14.009 21 0.4202 -0.4163 0.5653 4.7908 -1.3361 1.6787 -0.0078 0.0376 -0.2311 -0.2669 -0.0316 -0.2217 0.3595 0.1193 0.0751 0.1393 0.0179 -0.0043 0.074 -0.0053 0.243 42.2605 -22.7738 -3.9802 22 0.3233 -0.1483 0.0531 1.4074 -0.7633 1.3684 -0.0225 0.0368 -0.1409 -0.0444 0.0209 -0.2411 0.0938 0.0709 0.0079 0.1025 0.0066 0.0001 0.0659 -0.0015 0.2118 49.227 -8.828 -3.7769 23 1.5998 0.1441 -0.2649 0.3942 -0.013 0.5644 -0.0042 -0.23 -0.2032 0.0768 -0.0403 -0.1752 0.0462 0.0428 0.0493 0.1256 0.0063 -0.045 0.0875 0.0343 0.161 42.3549 -8.5206 11.6174 24 2.5417 1.7232 -1.3531 3.5277 -1.555 1.0893 0.0021 -0.1054 -0.1042 0.0611 -0.031 -0.1403 -0.0354 0.0114 0.0353 0.0938 0.0138 -0.0399 0.059 0.0073 0.076 32.0381 -2.131 6.733 25 0.1624 -0.2347 -0.0149 1.186 0.081 0.8033 -0.0031 -0.0001 -0.1549 -0.064 0.0129 0.0059 0.0886 -0.0103 -0.001 0.1012 0.0053 -0.0125 0.0543 -0.0056 0.1602 32.4044 -9.0402 -4.256 26 1.9639 -0.1209 2.3802 2.455 0.0641 4.1108 0.1058 0.2576 -0.569 -0.0773 0.0133 -0.0661 0.5553 0.2487 -0.0899 0.2592 0.0263 0.0306 0.2056 -0.0819 0.3639 5.0177 -26.2314 -59.4455 27 0.7241 0.1484 0.786 4.8528 -0.9072 2.0556 -0.0732 0.0631 -0.5285 0.022 -0.0703 -0.4658 0.7431 0.6324 0.1656 0.2008 0.0697 -0.0061 0.2153 -0.0483 0.3264 13.632 -20.3629 -54.2653 28 0.8288 -0.0104 -0.1933 2.8198 -0.4194 2.3881 -0.0326 0.2397 -0.0848 -0.145 0.0476 -0.115 0.0008 0.2465 -0.0045 0.0685 -0.0158 0.0039 0.1829 -0.0342 0.0941 13.5569 -4.897 -60.6236 29 1.0963 -0.3208 -0.9181 1.5774 0.9967 2.8504 -0.0116 -0.0857 -0.096 0.1062 0.0725 -0.1589 -0.0034 0.373 -0.0703 0.0922 -0.008 -0.0358 0.2012 -0.0126 0.1139 18.0058 -2.788 -49.4081 30 2.1362 0.9724 -0.8533 1.3342 -0.4512 2.4234 -0.014 -0.0997 -0.0703 0.0356 -0.0434 -0.0046 0.106 0.0563 0.0557 0.0913 0.0176 -0.0174 0.0845 -0.0163 0.0687 1.1363 -4.6365 -45.8708 31 1.491 -1.2188 -0.0683 4.9523 -4.0243 6.1678 0.043 0.0446 0.109 0.0043 -0.1043 -0.0964 -0.1225 0.0094 0.0627 0.0755 -0.012 -0.0144 0.0901 -0.027 0.0652 -4.8356 1.1425 -50.2112 32 1.7886 -0.3524 0.2778 1.8555 0.048 1.5801 -0.0167 0.0894 -0.2936 0.036 0.0294 -0.0034 0.2248 -0.0231 -0.0148 0.1111 -0.0181 -0.0015 0.1123 -0.0348 0.112 -0.1367 -12.3298 -58.3668 33 0.0784 -0.0577 -0.3608 1.2218 0.4746 1.6884 -0.1026 0.4717 0.3926 -0.252 0.0852 0.1647 -0.4148 -0.2205 0.0029 0.356 -0.0238 -0.041 0.4835 0.2165 0.3276 -9.7524 13.7892 -78.573 34 0.7708 0.2207 0.1594 0.3405 0.0827 1.0011 -0.1396 0.4431 0.0352 -0.1584 0.2026 0.0549 -0.024 -0.2398 -0.036 0.2396 -0.1183 -0.0015 0.5206 0.0144 0.1115 -4.9141 -2.2141 -85.8005 35 0.1027 -0.0098 -0.0889 0.0431 0.0536 0.1898 -0.0143 0.0561 -0.0296 -0.0682 0.0446 0.0316 0.0785 -0.1573 0.0718 0.373 -0.2615 0.0013 0.6936 -0.0956 0.0956 -14.3313 -11.1169 -90.1017 36 0.6425 0.5124 -0.2323 0.4712 0.0465 0.9016 -0.1105 0.486 0.0985 -0.2329 0.2084 0.1456 -0.0205 -0.3367 0.0616 0.1938 -0.119 -0.0376 0.4974 -0.0058 0.1372 -20.7559 -6.849 -75.8847 37 3.1805 -0.9453 1.3779 3.2618 -1.1319 2.0863 -0.0855 0.412 -0.1229 -0.2313 0.0739 -0.0087 0.1462 -0.2096 0.0086 0.1479 -0.0812 0.0022 0.2882 -0.0496 0.1098 -17.807 -12.5703 -69.2155 38 1.3337 0.8069 0.2649 0.5312 0.3477 1.8753 -0.1212 0.4011 0.2742 -0.1656 0.1155 0.1222 -0.2166 -0.2399 0.0309 0.1509 -0.0162 -0.0123 0.2497 0.0453 0.1271 -9.9431 1.7307 -70.2465 39 0.425 -0.9387 0.6688 2.707 -0.2322 3.497 -0.2058 0.1089 0.4354 -0.1992 0.0597 0.4487 -0.4597 -0.2898 0.1169 0.378 0.1227 0.0314 0.2328 0.1067 0.5481 -33.7736 15.4467 -45.1143 40 2.9681 0.9009 0.1523 1.9322 -0.5072 1.517 0.0533 -0.0847 0.4718 0.1338 -0.0073 0.2733 -0.2203 -0.2647 -0.0468 0.1967 0.0341 0.0705 0.2037 -0.0342 0.1921 -29.531 5.4705 -31.402 41 3.4833 -0.0514 0.9648 0.8457 0.248 1.3007 0.0632 -0.3567 0.1197 0.1322 -0.0185 0.0852 -0.1202 -0.11 -0.0495 0.189 -0.0107 0.0452 0.2094 -0.0258 0.1275 -24.1196 -0.029 -23.7919 42 1.9156 0.471 -1.1282 0.6845 -1.0874 2.1386 0.0427 -0.1984 0.0858 0.1438 -0.033 0.0893 -0.0865 -0.0166 -0.0074 0.1443 -0.0006 -0.0051 0.1413 -0.0465 0.0876 -10.693 0.0327 -34.3209 43 4.3494 4.194 -2.9215 6.8924 -2.9466 3.3881 0.0416 0.0204 0.0667 0.0502 -0.0259 0.2508 0.0983 -0.2316 -0.0325 0.0971 -0.0019 -0.0163 0.1296 -0.0447 0.0978 -18.1497 -2.5269 -41.9139 44 2.313 0.1742 -0.1481 1.7549 0.2941 1.7238 -0.0186 0.0817 0.201 -0.0113 0.0428 0.1966 -0.1481 -0.2411 -0.0241 0.1299 -0.0002 0.0018 0.163 -0.0068 0.0955 -22.6356 -0.4844 -43.0355 45 0.7325 0.1342 0.1591 0.1093 0.2282 0.5749 -0.0575 0.1262 -0.2369 0.0753 0.0107 0.1456 0.3338 -0.4885 -0.0296 0.1582 -0.2315 -0.0024 0.5983 -0.0804 0.2604 -41.4415 -17.4424 -58.3566 46 4.6451 -2.0406 -1.6177 2.678 1.252 1.7186 -0.0913 0.0518 0.022 -0.0232 0.0464 0.0773 0.0926 -0.3593 0.0422 0.1473 -0.0689 -0.021 0.3359 -0.0428 0.1262 -29.9029 -11.0469 -58.6736 47 0.7529 1.6234 -0.1081 5.1856 2.3515 3.9964 -0.0732 0.283 0.1628 -0.0772 -0.0086 0.5199 -0.1052 -0.3758 0.0601 0.095 -0.0343 -0.0319 0.3348 -0.0156 0.1845 -29.5627 -4.6125 -62.6902 48 1.1656 1.0642 0.7346 1.4364 0.3497 1.5771 0.0037 0.1259 -0.2462 0.0756 0.0132 0.0869 0.2616 -0.3387 -0.0071 0.1698 -0.1002 0.0146 0.2919 -0.0315 0.2012 -30.057 -16.296 -51.3415
Refinement TLS group Show large table (6 x 48) Hide large table ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 24 through 101 )A24 - 101 2 X-RAY DIFFRACTION 2 chain 'A' and (resid 102 through 146 )A102 - 146 3 X-RAY DIFFRACTION 3 chain 'A' and (resid 147 through 216 )A147 - 216 4 X-RAY DIFFRACTION 4 chain 'A' and (resid 217 through 240 )A217 - 240 5 X-RAY DIFFRACTION 5 chain 'A' and (resid 241 through 314 )A241 - 314 6 X-RAY DIFFRACTION 6 chain 'B' and (resid 23 through 39 )B23 - 39 7 X-RAY DIFFRACTION 7 chain 'B' and (resid 40 through 101 )B40 - 101 8 X-RAY DIFFRACTION 8 chain 'B' and (resid 102 through 117 )B102 - 117 9 X-RAY DIFFRACTION 9 chain 'B' and (resid 118 through 146 )B118 - 146 10 X-RAY DIFFRACTION 10 chain 'B' and (resid 147 through 216 )B147 - 216 11 X-RAY DIFFRACTION 11 chain 'B' and (resid 217 through 240 )B217 - 240 12 X-RAY DIFFRACTION 12 chain 'B' and (resid 241 through 314 )B241 - 314 13 X-RAY DIFFRACTION 13 chain 'C' and (resid 24 through 101 )C