Software Name Version Classification PHENIX(PHENIX.REFINE)refinement MOSFLMdata reduction SCALAdata scaling SHELXCDEphasing
Refinement Method to determine structure : SADStarting model : NONE
Resolution : 1.62→47.772 Å / SU ML : 0.16 / σ(F) : 0.01 / Phase error : 17.68 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.179 4487 5 % Rwork 0.1464 - - obs 0.148 89502 90.44 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODEL / Bsol : 42.644 Å2 / ksol : 0.322 e/Å3 Displacement parameters Biso mean : 19.71 Å2 Baniso -1 Baniso -2 Baniso -3 1- 6.9327 Å2 -0 Å2 -0 Å2 2- - -0.204 Å2 -0 Å2 3- - - -6.7287 Å2
Refinement step Cycle : LAST / Resolution : 1.62→47.772 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 5716 0 106 941 6763
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.006 5933 X-RAY DIFFRACTION f_angle_d1.015 8025 X-RAY DIFFRACTION f_dihedral_angle_d19.221 2227 X-RAY DIFFRACTION f_chiral_restr0.075 944 X-RAY DIFFRACTION f_plane_restr0.005 1039
LS refinement shell Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.62-1.6779 0.2766 288 0.2279 5424 X-RAY DIFFRACTION 58 1.6779-1.7451 0.2442 365 0.1975 6715 X-RAY DIFFRACTION 72 1.7451-1.8245 0.2117 423 0.1673 8214 X-RAY DIFFRACTION 88 1.8245-1.9207 0.2018 460 0.1516 8693 X-RAY DIFFRACTION 94 1.9207-2.0411 0.1888 451 0.1384 9053 X-RAY DIFFRACTION 97 2.0411-2.1986 0.1726 483 0.1251 9204 X-RAY DIFFRACTION 98 2.1986-2.4199 0.1719 482 0.1304 9286 X-RAY DIFFRACTION 99 2.4199-2.77 0.177 512 0.1328 9318 X-RAY DIFFRACTION 99 2.77-3.4898 0.167 485 0.1432 9470 X-RAY DIFFRACTION 99 3.4898-47.7927 0.1505 538 0.1374 9638 X-RAY DIFFRACTION 99
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 40) 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 4.2788 0.5903 -0.69 1.029 -0.2079 0.1824 -0.0467 -0.0484 -0.3334 0.357 -0.0386 0.1274 0.6098 -0.1971 0.1173 0.2517 -0.0074 0.0338 0.1128 0.0034 0.1231 -0.3955 -2.5651 45.6393 2 1.1337 0.3887 -0.8775 0.446 -0.7832 2.2232 -0.1201 -0.1046 -0.0981 0.0174 0.0568 -0.0762 -0.073 0.1529 0.0389 0.0942 0.0187 -0.0054 0.0809 -0.0147 0.064 13.0391 9.7199 45.393 3 0.8645 0.8145 -0.988 1.1087 -1.0083 3.2116 0.1879 -0.1089 0.0703 0.2681 -0.042 0.0146 -0.6134 0.6972 -0.0703 0.1008 -0.048 -0.0054 0.1467 -0.0043 0.109 24.914 20.9568 27.9865 4 0.2937 -0.3018 0.0486 0.5696 0.1691 0.2577 0.0305 -0.02 0.0783 0.0246 0.0093 0.1462 0.0319 0.008 -0.0339 0.0993 0.0188 0.0124 0.0924 -0.0111 0.1047 14.8864 7.9473 22.8262 5 0.3595 0.1668 0.0466 0.3098 -0.3472 0.5723 0.0545 0.026 0.0347 0.0654 -0.0631 0.024 -0.0809 -0.0121 -0.0067 0.072 0.0017 0.0123 0.0821 -0.0036 0.0864 12.61 13.5247 17.5748 6 0.3624 -0.0255 0.1174 0.1764 0.2297 0.7472 0.0331 0.1367 -0.045 0.0299 0.0244 -0.0044 0.1278 0.2444 -0.0555 0.0958 0.0485 -0.0018 0.1757 -0.0117 0.1073 23.5854 5.3144 17.869 7 0.5449 -0.4704 0.4795 0.7741 -0.0425 0.9783 -0.0875 0.0198 0.0459 -0.1428 0.0577 -0.1587 0.0523 0.3596 -0.0573 0.0935 0.0706 -0 0.209 -0.0252 0.1113 28.5359 5.3957 20.228 8 0.0483 -0.0498 -0.1472 0.1744 -0.0839 1.0348 0.0322 -0.1405 -0.0412 -0.03 -0.0463 -0.0962 0.0803 0.5233 0.0158 0.11 0.0341 -0.0029 0.2046 0.0055 0.1273 27.0915 7.0744 31.605 9 0.3797 0.0403 -0.3782 0.84 -0.2729 0.6036 -0.0104 -0.0515 0.0004 0.0882 0.0727 0.0747 -0.0329 0.0686 -0.0427 0.0935 -0.0012 -0.006 0.0936 -0.0036 0.0809 14.5452 11.9972 33.7884 10 1.9764 0.2929 -0.3288 0.1066 -0.261 2.2273 0.3558 0.0114 0.644 0.4442 -0.0499 0.2794 -0.9618 0.1213 -0.3567 0.2852 -0.0266 0.0855 0.0869 0.0044 0.1745 16.2217 32.0989 24.9445 11 0.314 0.1313 0.3419 0.179 0.0938 1.2758 0.076 -0.149 0.0673 0.0341 -0.078 -0.0955 -0.0353 0.3218 -0.0289 0.1548 0.0049 0.0174 0.1703 -0.0156 0.11 17.6851 2.9115 -16.2635 12 0.784 0.2769 -0.8156 0.5266 -0.5476 1.0105 -0.0513 -0.1022 -0.0491 0.0099 -0.1034 0.1365 0.405 -0.2803 0.0981 0.2456 -0.0279 -0.0036 0.1986 -0.0164 0.0933 3.2129 -9.2049 -15.3207 13 0.5549 0.6921 -0.3765 0.9914 -0.5865 1.2713 -0.162 0.1362 -0.057 -0.0919 0.1305 0.1907 0.5023 -0.2606 -0.0401 0.1604 -0.0677 -0.0032 0.1727 -0.0013 0.1584 -8.8329 -13.1934 -0.0479 14 0.4314 0.2976 -0.2417 0.5055 -0.1661 0.3248 -0.0444 0.0769 0.0124 -0.0177 0.0027 -0.0339 0.0332 -0.055 0.019 0.1002 -0.0069 0.0056 0.1052 -0.0034 0.1 0.4228 -2.5047 6.5088 15 0.1344 0.131 0.0315 0.3522 0.1969 0.9794 0.0311 -0.0028 -0.0669 0.015 0.0461 0.0799 0.0757 -0.137 -0.0476 0.0855 0.0001 0.0235 0.1022 0.0084 0.1169 -0.7431 -0.0773 11.8908 16 0.1025 -0.0818 0.0559 0.4459 -0.1183 0.456 -0.036 -0.0678 -0.0385 0.128 0.0458 -0.0383 0.1738 -0.0387 0.0083 0.1582 0.0057 0.0216 0.0901 0.0009 0.1205 4.4171 -11.3531 14.104 17 0.0628 -0.0302 0.1104 0.2321 0.121 0.7686 0.0063 -0.0875 -0.0664 0.0617 0.0015 0.0781 0.4009 0.028 0.0308 0.2433 0.0112 0.0276 0.0986 0.0057 0.127 5.2032 -16.8503 11.3361 18 0.1259 -0.0799 -0.0092 0.1556 -0.2756 0.8478 -0.0232 -0.0759 -0.0832 -0.0528 -0.0132 0.0352 0.434 0.0849 0.0452 0.2273 -0.0022 0.0257 0.0893 -0.0058 0.1299 4.8923 -17.4499 0.7758 19 0.6896 0.4172 0.1371 0.6364 0.1669 0.0642 -0.0959 0.0842 -0.0312 -0.0818 0.0408 -0.0254 0.2091 0.1352 0.0499 0.1707 0.0113 0.0192 0.1183 -0.0079 0.0892 9.1778 -7.0382 -6.3288 20 1.3085 0.158 -0.6505 0.2556 0.0104 0.3933 -0.0077 0.2806 0.1585 -0.0716 -0.0266 0.1101 -0.0441 -0.1714 0.1265 0.0928 -0.0202 -0.0138 0.157 -0.0256 0.1224 -9.9432 -3.4124 -1.7994 21 0.0308 -0.2034 -0.1374 1.7986 1.189 0.7942 -0.0019 -0.0243 -0.0534 -0.0369 -0.0414 0.3205 0.2243 -0.6973 0.1733 0.1617 -0.0513 -0.0387 0.2848 -0.0204 0.162 -9.5131 -6.5208 -11.8204 22 0.8867 0.2879 -0.1257 0.1031 -0.0406 1.3083 -0.1083 0.2116 -0.0289 -0.1577 0.136 -0.0118 0.0989 0.0504 -0.0006 0.1682 -0.0102 -0.0029 0.1956 -0.0276 0.099 3.0967 3.0224 -17.6891 23 1.4501 1.0059 -0.2975 3.3026 1.0929 0.7474 -0.1893 0.2808 -0.1005 -0.6376 0.4349 -0.2696 -0.6046 0.331 -0.2145 0.1785 -0.0597 0.0628 0.1744 -0.006 0.1036 15.8104 14.1261 -14.6067 24 0.0437 -0.0331 0.1058 0.4835 0.1343 0.4499 -0.0138 0.0928 -0.0359 -0.0766 0.093 0.0345 -0.0381 0.015 -0.069 0.0455 -0.0109 0.0122 0.1041 -0.01 0.0843 15.4145 13.8502 1.1371 25 0.2633 -0.42 0.1243 1.5639 -0.0986 0.0646 -0.0074 0.1272 -0.076 -0.0844 0.0822 0.0679 0.053 0.2036 -0.1014 0.1015 0.0172 0.0155 0.1293 -0.0236 0.0816 16.5731 3.1306 1.8411 26 0.4712 -0.3785 -0.3053 0.5614 0.0492 1.0267 -0.0231 0.0505 0.041 0.0941 0.0649 -0.0272 0.113 0.0586 -0.0705 0.0824 0.0068 0.0067 0.1007 -0.0142 0.1124 11.7371 11.9924 10.6652 27 0.5163 -0.0736 -0.0647 0.2415 -0.2417 0.7333 0.0493 -0.0005 0.1093 0.0291 -0.0194 0.0099 -0.2572 0.0252 -0.0432 0.0975 -0.0011 0.0159 0.0747 -0.0008 0.088 8.8875 20.1294 5.5988 28 0.4108 0.1894 0.3293 0.2609 0.4833 1.0167 -0.1129 0 -0.0138 -0.2771 0.0318 -0.0126 -0.2982 -0.0178 0.0526 0.1801 0.0272 0.0084 0.0876 0.011 0.1004 6.7572 23.9437 1.2763 29 0.389 -0.236 -0.2994 0.3913 0.1284 0.5205 -0.01 0.1072 0.057 -0.1351 0.0011 0.1158 -0.1328 -0.0708 0.0103 0.1363 0.0153 -0.0139 0.1231 0.0154 0.0996 3.9122 14.7398 -8.581 30 0.8925 0.0705 -0.2741 0.0944 -0.1803 0.3377 0.0018 0.1288 -0.2731 -0.0594 0.0358 0.0509 0.0491 0.2586 -0.005 0.1001 -0.0048 0.032 0.1661 -0.0237 0.0878 21.2625 5.8548 -6.1123 31 4.7562 -1.5949 1.0764 0.7721 -1.3549 4.7287 -0.1719 -0.0489 0.6375 0.3134 0.1059 -0.3057 -0.7782 0.162 0.115 0.2799 -0.0194 -0.0201 0.1232 -0.0258 0.1755 17.1171 25.9106 38.5042 32 0.4883 0.2784 0.0607 0.2692 -0.1052 0.1834 -0.0578 -0.1096 0.1782 -0.0236 -0.0375 0.1121 -0.0026 -0.0409 0.0458 0.1901 0.0171 0.0116 0.1172 -0.0252 0.1099 2.7588 14.0391 45.2597 33 0.1197 0.0156 0.0331 0.1892 0.3068 0.5567 0.0793 -0.0878 -0.041 0.002 0.0476 -0.1234 0.0954 -0.1602 -0.1003 0.1379 -0.0168 0.0348 0.0841 0.0198 0.1327 -8.3827 -2.2264 36.3344 34 0.2665 0.2907 0.0866 1.0717 0.5926 0.4188 0.1028 -0.0107 0.1381 0.1716 -0.024 0.0139 0.0016 0.0451 -0.0701 0.0757 0.0185 0.0162 0.0691 0.0094 0.0902 -1.5621 5.8519 24.2354 35 0.424 0.0998 -0.0483 0.1179 0.172 0.5508 0.0136 0.0243 -0.0412 0.0248 -0.0123 -0.0554 0.1496 0.0578 -0.0122 0.1089 0.001 0.0109 0.0743 0.0008 0.0967 2.6301 -1.0453 22.9687 36 0.0348 -0.0494 0.0842 0.415 -0.0941 1.0011 0.0274 0.0862 -0.0308 0.0501 0.0286 0.1632 -0.062 -0.3054 -0.0575 0.0719 0.0121 0.0198 0.1396 0.0104 0.1335 -10.1743 6.695 15.7349 37 0.1419 -0.1583 -0.2405 0.529 0.0883 0.8429 -0.0029 0.0095 0.0092 0.0429 0.0127 0.1123 -0.1155 -0.2992 0.0194 0.0834 0.0338 0.0263 0.1201 0.0178 0.1318 -10.5318 10.1447 25.9062 38 1.3269 -0.3663 -0.0186 0.9954 -0.4489 0.5562 0.11 -0.0552 0.16 0.2147 -0.0527 0.2961 -0.2426 -0.1832 -0.1015 0.1259 0.0305 0.0643 0.0837 0.011 0.1445 -10.3425 14.5788 34.5701 39 1.0794 -0.4396 -0.0205 0.2222 -0.1986 0.9976 0.0023 -0.0454 0.343 0.152 0.0411 -0.1308 -0.3353 0.0241 -0.0977 0.1367 0.0145 0.0261 0.0965 0.003 0.0961 3.8037 17.5414 34.3661 40 0.7416 0.402 0.398 0.4224 0.5555 0.7787 0.1367 -0.095 -0.1094 0.3078 -0.1815 0.015 0.254 -0.0227 0.0337 0.1599 0.0006 0.0239 0.0878 0.0045 0.1137 1.4792 -3.9586 36.8737
Refinement TLS group Show large table (4 x 40) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 (CHAIN A AND RESID 4:9)2 X-RAY DIFFRACTION 2 (CHAIN A AND RESID 10:27)3 X-RAY DIFFRACTION 3 (CHAIN A AND RESID 28:49)4 X-RAY DIFFRACTION 4 (CHAIN A AND RESID 50:63)5 X-RAY DIFFRACTION 5 (CHAIN A AND RESID 64:98)6 X-RAY DIFFRACTION 6 (CHAIN A AND RESID 99:127)7 X-RAY DIFFRACTION 7 (CHAIN A AND RESID 128:143)8 X-RAY DIFFRACTION 8 (CHAIN A AND RESID 144:165)9 X-RAY DIFFRACTION 9 (CHAIN A AND RESID 166:190)10 X-RAY DIFFRACTION 10 (CHAIN A AND RESID 191:196)11 X-RAY DIFFRACTION 11 (CHAIN B AND RESID 4:15)12 X-RAY DIFFRACTION 12 (CHAIN B AND RESID 16:27)13 X-RAY DIFFRACTION 13 (CHAIN B AND RESID 28:47)14 X-RAY DIFFRACTION 14 (CHAIN B AND RESID 48:70)15 X-RAY DIFFRACTION 15 (CHAIN B AND RESID 71:98)16 X-RAY DIFFRACTION 16 (CHAIN B AND RESID 99:125)17 X-RAY DIFFRACTION 17 (CHAIN B AND RESID 126:143)18 X-RAY DIFFRACTION 18 (CHAIN B AND