ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.13_2998精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | HKL-3000 | | 位相決定 | 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: 1T2N 解像度: 1.631→35.263 Å / SU ML: 0.16 / 交差検証法: FREE R-VALUE / σ(F): 1.37 / 位相誤差: 19.08
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1885 | 2017 | 4.71 % |
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Rwork | 0.1573 | - | - |
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obs | 0.1587 | 42819 | 99.82 % |
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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 mean: 24.2 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.631→35.263 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2575 | 0 | 13 | 387 | 2975 |
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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_d0.01 | 2634 | X-RAY DIFFRACTION | f_angle_d1.018 | 3572 | X-RAY DIFFRACTION | f_dihedral_angle_d13.751 | 927 | X-RAY DIFFRACTION | f_chiral_restr0.069 | 418 | X-RAY DIFFRACTION | f_plane_restr0.006 | 458 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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1.6308-1.6716 | 0.2443 | 156 | 0.2408 | 2868 | X-RAY DIFFRACTION | 98 | 1.6716-1.7168 | 0.2883 | 138 | 0.2165 | 2935 | X-RAY DIFFRACTION | 100 | 1.7168-1.7673 | 0.214 | 136 | 0.2027 | 2893 | X-RAY DIFFRACTION | 100 | 1.7673-1.8244 | 0.2238 | 154 | 0.1898 | 2880 | X-RAY DIFFRACTION | 100 | 1.8244-1.8896 | 0.2203 | 127 | 0.1759 | 2947 | X-RAY DIFFRACTION | 100 | 1.8896-1.9652 | 0.2003 | 130 | 0.1624 | 2912 | X-RAY DIFFRACTION | 100 | 1.9652-2.0547 | 0.1832 | 132 | 0.1567 | 2925 | X-RAY DIFFRACTION | 100 | 2.0547-2.163 | 0.1971 | 186 | 0.1536 | 2900 | X-RAY DIFFRACTION | 100 | 2.163-2.2985 | 0.1719 | 156 | 0.1467 | 2863 | X-RAY DIFFRACTION | 100 | 2.2985-2.4759 | 0.1847 | 133 | 0.1545 | 2949 | X-RAY DIFFRACTION | 100 | 2.4759-2.725 | 0.2368 | 145 | 0.1574 | 2932 | X-RAY DIFFRACTION | 100 | 2.725-3.1191 | 0.1964 | 138 | 0.1609 | 2937 | X-RAY DIFFRACTION | 100 | 3.1191-3.9289 | 0.1716 | 163 | 0.1442 | 2892 | X-RAY DIFFRACTION | 100 | 3.9289-35.2716 | 0.1431 | 123 | 0.1402 | 2969 | X-RAY DIFFRACTION | 100 |
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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 | 3.9135 | -0.1621 | 1.891 | 1.6831 | 0.1133 | 5.8978 | 0.43 | 0.0169 | -0.3273 | 0.1363 | -0.1187 | -0.2003 | 0.7186 | -0.2558 | -0.2955 | 0.1862 | -0.0164 | -0.0021 | 0.1774 | 0.0187 | 0.1762 | 28.5402 | 10.3005 | 139.1534 | 2 | 2.5601 | 0.2893 | -0.0141 | 2.3736 | -0.7239 | 2.718 | 0.0499 | 0.0879 | -0.037 | -0.1028 | -0.0876 | -0.2453 | 0.0265 | 0.2423 | 0.0309 | 0.1446 | 0.0243 | 0.0019 | 0.1956 | -0.0026 | 0.1693 | 31.3707 | 7.2126 | 140.9123 | 3 | 1.7886 | -0.1606 | -1.187 | 1.4902 | -0.7678 | 2.8642 | 0.1127 | 0.1199 | 0.1831 | -0.0125 | -0.0804 | -0.0901 | -0.2102 | 0.0345 | -0.0275 | 0.1625 | 0.005 | 0.0024 | 0.1801 | 0.0252 | 0.1941 | 29.9996 | 16.8001 | 134.4855 | 4 | 1.4405 | 0.5386 | -0.5364 | 2.4806 | -0.716 | 2.8777 | 0.1141 | 0.2045 | 0.2402 | -0.0303 | -0.0025 | 0.0558 | -0.2928 | -0.1428 | -0.1044 | 0.1942 | 0.0286 | 0.0165 | 0.1872 | 0.0265 | 0.2155 | 22.6895 | 19.8299 | 136.1891 | 5 | 2.44 | -0.2578 | -0.7157 | 5.0229 | 1.0053 | 2.9792 | -0.0426 | 0.1391 | 0.1711 | -0.2467 | -0.0683 | 0.4589 | -0.7756 | -0.7155 | 0.1422 | 0.2123 | 0.0714 | 0.0072 | 0.2294 | 0.0218 | 0.2352 | 15.6933 | 21.7141 | 140.1986 | 6 | 1.6284 | 0.0616 | -0.12 | 0.9853 | 0.2495 | 2.4859 | 0.0621 | -0.1162 | 0.0738 | 0.0208 | -0.0459 | 0.0998 | -0.0436 | -0.2597 | -0.0089 | 0.136 | -0.002 | 0.0094 | 0.1694 | -0.0089 | 0.1678 | 17.6507 | 12.9186 | 151.0706 | 7 | 4.0816 | -0.1674 | 0.6676 | 5.8534 | -1.2567 | 7.932 | 0.2078 | -0.1602 | -0.1577 | -0.1926 | 0.0053 | 0.5469 | 0.5059 | -0.8439 | -0.2179 | 0.1619 | -0.0627 | -0.0001 | 0.181 | -0.0256 | 0.2217 | 17.033 | 3.394 | 142.2082 | 8 | 4.2357 | 0.2718 | 0.9754 | 1.7971 | 0.1774 | 5.1693 | 0.3925 | 0.0367 | -0.471 | -0.0933 | -0.0618 | 0.1833 | 0.7001 | 0.4238 | -0.299 | 0.1947 | 0.0204 | -0.0064 | 0.1746 | -0.0209 | 0.1755 | -3.2028 | -15.2265 | 134.5851 | 9 | 2.5164 | -0.4641 | -0.0698 | 2.1708 | 0.5806 | 2.537 | 0.0357 | -0.0824 | -0.0698 | 0.0711 | -0.0703 | 0.2394 | 0.017 | -0.2244 | 0.0341 | 0.1549 | -0.034 | -0.0044 | 0.1958 | 0.001 | 0.184 | -6.4382 | -17.7217 | 132.3161 | 10 | 1.6761 | 0.2443 | -1.2454 | 1.3126 | 0.5923 | 2.6679 | 0.1502 | -0.1139 | 0.1502 | -0.0214 | -0.1036 | 0.1048 | -0.183 | -0.0072 | -0.0396 | 0.1536 | -0.0011 | 0.0078 | 0.1696 | -0.0262 | 0.1913 | -5.0637 | -8.14 | 138.7422 | 11 | 1.399 | -0.5187 | -0.4973 | 2.2026 | 0.7688 | 2.8798 | 0.0955 | -0.2288 | 0.2598 | 0.1031 | 0.0083 | -0.0805 | -0.3028 | 0.1284 | -0.0981 | 0.1795 | -0.0381 | 0.0131 | 0.1809 | -0.0272 | 0.2125 | 2.2489 | -5.1001 | 137.0487 | 12 | 2.0262 | 0.54 | -0.8526 | 4.7301 | -1.1399 | 4.1544 | -0.0279 | -0.1601 | 0.2508 | 0.3515 | -0.1027 | -0.3668 | -0.7663 | 0.807 | 0.1633 | 0.2418 | -0.0714 | 0.0125 | 0.2451 | -0.0285 | 0.2485 | 9.6885 | -3.4504 | 133.5483 | 13 | 1.8751 | 0.0491 | -0.0549 | 1.0642 | -0.2949 | 2.5188 | 0.0586 | 0.1663 | 0.0841 | -0.0256 | -0.0199 | -0.1247 | -0.0932 | 0.2509 | -0.0311 | 0.1453 | 0.0008 | 0.0116 | 0.1701 | 0.0045 | 0.1804 | 7.2747 | -12.0201 | 122.1405 | 14 | 4.5938 | 0.4618 | 1.2673 | 6.5506 | 1.9637 | 1.9487 | 0.3342 | 0.0691 | -0.3448 | 0.1459 | 0.0811 | -0.529 | 0.4526 | 0.7498 | -0.4271 | 0.1748 | 0.0446 | -0.0124 | 0.1994 | 0.019 | 0.2105 | 7.8836 | -21.5316 | 131.0051 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 2 through 15 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 16 through 47 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 48 through 79 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 80 through 102 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 103 through 119 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 120 through 158 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 159 through 172 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 1 through 15 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 16 through 47 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 48 through 79 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 80 through 102 )12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 103 through 119 )13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 120 through 158 )14 | X-RAY DIFFRACTION | 14 | chain 'B' and (resid 159 through 172 ) | | | | | | | | | | | | | |
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