ソフトウェア | 名称 | バージョン | 分類 |
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XSCALE | | データスケーリング | PHENIX | dev_2499精密化 | PDB_EXTRACT | 3.2 | データ抽出 | XDS | | データ削減 | MOLREP | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 3I98 解像度: 1.85→40.029 Å / SU ML: 0.23 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 22.35
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2089 | 2041 | 2.16 % |
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Rwork | 0.1695 | - | - |
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obs | 0.1704 | 94708 | 99.66 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å |
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原子変位パラメータ | Biso max: 100.33 Å2 / Biso mean: 31.5184 Å2 / Biso min: 11.15 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.85→40.029 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 8047 | 0 | 13 | 749 | 8809 |
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Biso mean | - | - | 38.85 | 37 | - |
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残基数 | - | - | - | - | 1042 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.006 | 8283 | X-RAY DIFFRACTION | f_angle_d0.771 | 11286 | X-RAY DIFFRACTION | f_chiral_restr0.057 | 1278 | X-RAY DIFFRACTION | f_plane_restr0.005 | 1496 | X-RAY DIFFRACTION | f_dihedral_angle_d13.302 | 4972 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 15 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.85-1.893 | 0.3612 | 146 | 0.2678 | 6120 | 6266 | 100 | 1.893-1.9404 | 0.3032 | 132 | 0.2308 | 6179 | 6311 | 100 | 1.9404-1.9928 | 0.2329 | 147 | 0.2114 | 6158 | 6305 | 100 | 1.9928-2.0515 | 0.2437 | 122 | 0.2005 | 6152 | 6274 | 100 | 2.0515-2.1177 | 0.2348 | 118 | 0.1935 | 6160 | 6278 | 100 | 2.1177-2.1934 | 0.2375 | 142 | 0.1848 | 6134 | 6276 | 100 | 2.1934-2.2812 | 0.2168 | 145 | 0.1776 | 6123 | 6268 | 100 | 2.2812-2.385 | 0.2307 | 134 | 0.1805 | 6181 | 6315 | 100 | 2.385-2.5107 | 0.2353 | 120 | 0.1809 | 6175 | 6295 | 100 | 2.5107-2.668 | 0.2306 | 152 | 0.1768 | 6141 | 6293 | 100 | 2.668-2.8739 | 0.2125 | 142 | 0.1754 | 6169 | 6311 | 100 | 2.8739-3.163 | 0.2211 | 144 | 0.1727 | 6202 | 6346 | 100 | 3.163-3.6205 | 0.2115 | 123 | 0.1584 | 6192 | 6315 | 100 | 3.6205-4.5604 | 0.1485 | 146 | 0.1337 | 6229 | 6375 | 100 | 4.5604-40.038 | 0.181 | 128 | 0.1527 | 6352 | 6480 | 99 |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION 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) |
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1 | 3.9379 | 0.3572 | -0.2357 | 3.8771 | 0.4856 | 3.5243 | 0.2338 | -0.5107 | -0.2893 | 0.0857 | -0.213 | 1.2994 | -0.0001 | -0.9498 | -0.0834 | 0.4002 | -0.1722 | -0.036 | 0.5522 | 0.0229 | 0.4007 | -19.3919 | -5.0553 | 43.7522 | 2 | 1.2269 | 0.9627 | 0.3737 | 2.724 | 0.1213 | 1.1742 | 0.0747 | -0.084 | 0.1403 | 0.1971 | -0.0119 | 0.334 | -0.0506 | -0.318 | -0.039 | 0.2335 | -0.0044 | 0.0408 | 0.2715 | 0.0394 | 0.1878 | -8.2841 | 10.3119 | 45.924 | 3 | 1.6121 | -0.0745 | 1.1288 | 2.6147 | -0.5063 | 0.8547 | 0.0532 | -0.2598 | -0.0144 | 0.2807 | 0.0677 | 0.2395 | -0.1114 | -0.315 | -0.1698 | 0.2098 | -0.029 | 0.0199 | 0.268 | 0.0212 | 0.153 | -8.5216 | 2.4667 | 45.5422 | 4 | 1.1486 | -0.0958 | 0.9916 | 1.3678 | -0.5609 | 3.9664 | -0.0191 | -0.0844 | -0.1393 | 0.0651 | 0.0567 | 0.0785 | 0.4272 | -0.3436 | -0.027 | 0.2401 | -0.0742 | 0.0123 | 0.1941 | 0.0422 | 0.1878 | -4.2423 | -5.6352 | 43.7877 | 5 | 2.1235 | 1.3378 | -0.5193 | 3.2119 | -0.1093 | 4.1266 | -0.0321 | -0.2575 | -0.0753 | 0.2617 | -0.0062 | 0.0322 | 0.0819 | 0.1057 | 0.044 | 0.1761 | 0.0049 | -0.0173 | 0.187 | 0.042 | 0.1453 | 4.8598 | 2.1002 | 53.805 | 6 | 7.8035 | -4.2832 | 0.2298 | 8.4451 | -1.1913 | 3.5538 | -0.0268 | -0.6314 | -0.1406 | 0.202 | 0.1713 | 0.2897 | 0.1343 | -0.5829 | -0.062 | 0.3411 | -0.1363 | 0.0065 | 0.4082 | 0.0949 | 0.2369 | -15.6402 | -7.898 | 53.975 | 7 | 3.2715 | -1.767 | 5.422 | 6.9272 | -2.949 | 9.1745 | -0.1331 | 0.0091 | -0.0466 | 0.1692 | -0.0685 | -0.944 | 0.4206 | 1.1588 | 0.0935 | 0.2498 | 0.0362 | 0.0229 | 0.5273 | -0.0315 | 0.3591 | 24.8631 | 22.5674 | 6.5675 | 8 | 0.7366 | 0.1119 | -0.1954 | 0.3677 | 0.7351 | 4.0614 | 0.1915 | -0.105 | 0.1145 | 0.0193 | 0.0228 | -0.1464 | -0.396 | 0.5191 | -0.2189 | 0.2104 | -0.0603 | 0.0145 | 0.1828 | -0.0072 | 0.1796 | 17.7709 | 26.92 | 22.9706 | 9 | 3.1283 | -0.9895 | -0.4667 | 1.6096 | -0.2295 | 3.672 | 0.1027 | -0.0941 | 0.2432 | 0.151 | 0.0245 | -0.1594 | -0.4033 | 0.3354 | -0.092 | 0.191 | -0.0441 | -0.0083 | 0.1512 | -0.0346 | 0.1404 | 15.6133 | 26.1863 | 15.3344 | 10 | 0.8103 | -0.1569 | -0.0013 | 2.4235 | 1.1017 | 2.0636 | -0.0223 | 0.0154 | -0.0039 | 0.0181 | 0.1152 | -0.1225 | -0.1439 | 0.0342 | -0.1016 | 0.1423 | -0.01 | 0.0182 | 0.1456 | 0.0115 | 0.1092 | 9.7765 | 26.3584 | 8.4166 | 11 | 1.706 | 1.1881 | -1.2051 | 4.5072 | 0.5121 | 6.3066 | 0.1761 | -0.0877 | 0.1617 | 0.3968 | -0.1336 | 0.0704 | -0.5416 | 0.0821 | -0.0012 | 0.2364 | 0.0199 | 0.0314 | 0.1493 | 0.0121 | 0.1528 | 5.1029 | 37.7552 | 17.2655 | 12 | 9.0323 | -0.0165 | 3.7783 | 6.4835 | -0.7625 | 4.1204 | 0.2298 | 0.4979 | 0.5775 | -0.2555 | -0.018 | -0.4989 | -0.5767 | 0.6822 | -0.0687 | 0.2823 | -0.1103 | 0.097 | 0.2895 | -0.019 | 0.2036 | 22.0226 | 33.5432 | 3.0848 | 13 | 7.2847 | -1.6373 | 0.2187 | 1.276 | 2.0356 | 5.2209 | -0.0025 | 0.4145 | 0.5201 | -0.2151 | -0.0683 | -0.6735 | -0.3537 | 0.8455 | 0.189 | 0.2455 | -0.0149 | -0.0394 | 0.4432 | -0.0196 | 0.4407 | 32.0716 | -1.0916 | 23.6398 | 14 | 2.2987 | -1.0444 | 1.667 | 1.8191 | -1.4755 | 2.3497 | 0.0401 | 0.235 | 0.0676 | -0.1032 | -0.1072 | -0.2225 | -0.0672 | 0.2851 | 0.0977 | 0.1979 | -0.0006 | 0.0121 | 0.1801 | -0.0264 | 0.2114 | 17.5359 | 7.0723 | 16.4597 | 15 | 5.6657 | -2.1671 | -1.3205 | 4.4117 | -0.1153 | 3.5917 | 0.0852 | 0.7186 | -0.1775 | -0.6151 | -0.2324 | -0.313 | 0.0745 | 0.2921 | 0.1708 | 0.2623 | 0.001 | 0.0245 | 0.2526 | -0.0344 | 0.2105 | 21.8167 | -0.9638 | 16.1912 | 16 | 2.0354 | -0.0163 | 0.7597 | 4.9887 | 1.9709 | 4.9415 | 0.0166 | 0.1691 | -0.0603 | -0.1853 | -0.0245 | -0.1379 | 0.0303 | 0.1339 | -0.0065 | 0.1126 | -0.0035 | 0.0151 | 0.1356 | -0.0003 | 0.1531 | 17.8811 | -3.201 | 21.6733 | 17 | 1.3331 | -0.3002 | 1.5059 | 1.4268 | 0.1544 | 5.0568 | 0.1984 | 0.0041 | -0.0643 | -0.0965 | -0.0571 | 0.0205 | 0.578 | -0.0731 | -0.1617 | 0.198 | -0.0085 | 0.0219 | 0.1227 | 0.0012 | 0.1878 | 9.3284 | -6.0225 | 22.3738 | 18 | 3.3677 | 1.3585 | 0.9427 | 4.2547 | -0.8227 | 1.777 | 0.0979 | 0.3971 | -0.6151 | -0.2283 | -0.038 | -0.6599 | 0.2232 | 0.4913 | -0.0364 | 0.2757 | 0.0837 | 0.0415 | 0.2678 | -0.0886 | 0.2343 | 24.6906 | -11.0344 | 15.6475 | 19 | 3.5326 | 0.7846 | 2.6299 | 3.6387 | 0.2112 | 2.6931 | 0.2127 | -0.4244 | -0.3719 | 0.9377 | -0.0325 | 0.9797 | -0.0466 | -0.9791 | -0.3102 | 0.4068 | 0.1049 | 0.1039 | 0.7319 | 0.0681 | 0.5398 | -27.9746 | 15.3618 | 21.8277 | 20 | 1.6444 | -1.2744 | 0.1054 | 2.2229 | -0.8981 | 2.1859 | 0.0589 | -0.0177 | -0.1777 | 0.1681 | 0.0911 | 0.4085 | 0.1387 | -0.458 | -0.0626 | 0.1766 | -0.0766 | 0.0181 | 0.282 | 0.0111 | 0.2057 | -15.0661 | 6.7525 | 23.7788 | 21 | 1.111 | -0.4783 | -0.2343 | 2.4395 | 0.8248 | 2.3371 | 0.0653 | 0.1712 | -0.1658 | -0.0805 | -0.081 | 0.2624 | 0.0099 | -0.3098 | 0.0185 | 0.1031 | -0.0112 | -0.0284 | 0.3093 | 0.0019 | 0.216 | -14.984 | 13.7703 | 12.8754 | 22 | 2.8133 | -1.5212 | 0.2113 | 2.5221 | 0.3496 | 1.7639 | 0.1115 | 0.2271 | -0.3415 | -0.1405 | -0.192 | 0.5432 | 0.3678 | -0.6075 | -0.0258 | 0.1724 | -0.1131 | -0.0489 | 0.3847 | -0.0395 | 0.249 | -15.7849 | 2.7629 | 11.5321 | 23 | 3.1899 | 1.7814 | -0.2268 | 5.0293 | 0.1566 | 2.2073 | 0.0284 | 0.0821 | -0.1881 | -0.1523 | 0.0888 | -0.9237 | -0.3436 | 0.4325 | -0.0809 | 0.1739 | -0.061 | 0.0062 | 0.2496 | -0.0341 | 0.263 | 27.5395 | 22.875 | 36.0959 | 24 | 3.3497 | 2.1413 | 1.2824 | 1.4622 | 0.6742 | 0.7348 | -0.1906 | -0.1825 | -0.1839 | 0.0237 | 0.2176 | -0.8015 | 0.4115 | 0.4505 | 0.112 | 0.1865 | 0.0224 | -0.0027 | 0.3328 | -0.0583 | 0.4177 | 28.8761 | 10.2131 | 33.422 | 25 | 1.6503 | 0.4792 | -1.61 | 3.1594 | -1.072 | 3.0537 | 0.0231 | -0.2748 | -0.163 | 0.1807 | -0.0336 | -0.3024 | 0.0781 | 0.4337 | -0.0321 | 0.1191 | -0.0143 | -0.0383 | 0.2275 | -0.0199 | 0.1553 | 19.7818 | 5.7449 | 38.0228 | 26 | 2.8262 | 1.5042 | -1.3872 | 4.5297 | 0.5883 | 4.5213 | -0.0401 | -0.1889 | -0.2363 | 0.1069 | 0.0471 | -0.4343 | 0.0871 | 0.3707 | 0.0217 | 0.1369 | -0.0246 | -0.0133 | 0.1874 | -0.0218 | 0.1712 | 23.9784 | 18.447 | 39.2515 | 27 | 1.2408 | 0.3446 | 0.0605 | 2.1402 | -0.7171 | 2.3702 | 0.0617 | -0.1492 | -0.0728 | 0.1727 | -0.053 | -0.2502 | -0.2513 | 0.2991 | 0.0046 | 0.2225 | -0.088 | -0.026 | 0.2574 | -0.0346 | 0.1948 | 21.0204 | 25.4461 | 44.6762 | 28 | 2.1793 | 0.2854 | 0.4703 | 6.2673 | -0.6895 | 2.3275 | 0.1036 | -0.2689 | -0.1115 | 0.3549 | -0.0507 | -0.1718 | -0.0302 | 0.2983 | -0.0543 | 0.2414 | -0.0421 | -0.0206 | 0.269 | -0.0071 | 0.116 | 17.5915 | 12.8147 | 52.8123 | 29 | 6.6641 | -2.1253 | -2.9019 | 3.2666 | 0.7352 | 4.0743 | 0.1117 | -0.7363 | -0.1474 | 0.2569 | 0.0293 | -0.8214 | -0.3736 | 1.1107 | -0.0773 | 0.2359 | -0.1557 | -0.0937 | 0.5592 | -0.042 | 0.4662 | 35.8225 | 24.5405 | 46.5741 | 30 | 1.8092 | -0.397 | -0.9844 | 1.7958 | 1.3041 | 4.4885 | 0.0466 | -0.0506 | -0.0704 | 0.4176 | 0.0111 | 0.4725 | 0.044 | -0.8481 | -0.0241 | 0.2813 | 0.0321 | 0.1233 | 0.3057 | 0.0679 | 0.2749 | -15.5528 | 25.3254 | 44.0383 | 31 | 3.1106 | 2.1718 | -0.8237 | 2.1486 | -0.8038 | 4.0837 | 0.1541 | -0.082 | 0.1395 | 0.1547 | 0.0838 | 0.4233 | -0.1101 | -0.5768 | -0.2885 | 0.1925 | 0.05 | 0.0438 | 0.2905 | 0.041 | 0.319 | -15.6204 | 24.881 | 28.5545 | 32 | 3.8846 | -0.4383 | -0.6094 | 3.1973 | 1.3763 | 1.2513 | 0.1166 | 0.5612 | 0.4986 | -0.1669 | 0.0861 | 0.559 | -0.5347 | -0.9608 | -0.1822 | 0.3226 | 0.1321 | 0.0495 | 0.494 | 0.1204 | 0.3207 | -15.8025 | 30.6815 | 37.8955 | 33 | 1.3133 | 1.1264 | -0.4264 | 6.9114 | -1.1097 | 3.6891 | 0.1225 | -0.1126 | 0.0834 | 0.2367 | 0.0579 | 0.1648 | -0.3331 | -0.1853 | -0.1808 | 0.1938 | 0.0498 | 0.0631 | 0.2135 | 0.0112 | 0.1608 | -8.4978 | 28.6032 | 41.6279 | 34 | 2.4592 | -0.972 | -0.7667 | 3.9586 | -1.243 | 2.2357 | 0.095 | -0.066 | 0.2416 | 0.2422 | 0.1244 | 0.0943 | -0.5191 | -0.1019 | -0.1815 | 0.3053 | 0.027 | 0.087 | 0.2051 | -0.0205 | 0.1756 | -3.9846 | 31.4515 | 46.0183 | 35 | 0.8213 | 0.4502 | 0.6667 | 1.5689 | 0.9358 | 5.193 | 0.0724 | 0.05 | 0.1875 | 0.236 | -0.0353 | 0.1096 | -0.8014 | -0.2568 | -0.0192 | 0.3886 | 0.0622 | 0.102 | 0.2129 | 0.0092 | 0.231 | -4.5324 | 39.7219 | 31.1632 | 36 | 6.066 | 0.2408 | -1.3667 | 4.7157 | 1.6666 | 3.2646 | 0.2595 | 0.0222 | 0.5027 | 0.269 | -0.0583 | 1.1226 | -0.7439 | -0.7359 | -0.0859 | 0.5149 | 0.2334 | 0.2506 | 0.4602 | 0.0952 | 0.4997 | -20.9597 | 37.3681 | 47.0814 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 4 through 16 )A4 - 16 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 17 through 51 )A17 - 51 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 52 through 85 )A52 - 85 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 86 through 128 )A86 - 128 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 129 through 158 )A129 - 158 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 159 through 176 )A159 - 176 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 3 through 16 )B3 - 16 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 17 through 51 )B17 - 51 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 52 through 85 )B52 - 85 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 86 through 128 )B86 - 128 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 129 through 158 )B129 - 158 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 159 through 176 )B159 - 176 | 13 | X-RAY DIFFRACTION | 13 | chain 'C' and (resid 3 through 16 )C | | | | | | | | | | | | | | | | | | | | | | | | | |
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