ソフトウェア | 名称 | バージョン | 分類 | NB |
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XDS | | データ削減 | | XSCALE | | データスケーリング | | PHASER | | 位相決定 | | PHENIX | (1.13_2998)精密化 | | PDB_EXTRACT | 3.24 | データ抽出 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 2w3t 解像度: 1.5→45.829 Å / SU ML: 0.13 / 交差検証法: THROUGHOUT / σ(F): 1.36 / 位相誤差: 17.22
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1929 | 1655 | 4.94 % |
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Rwork | 0.166 | - | - |
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obs | 0.1673 | 33481 | 99.24 % |
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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: 72.72 Å2 / Biso mean: 24.1449 Å2 / Biso min: 8.68 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.5→45.829 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1322 | 0 | 14 | 276 | 1612 |
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Biso mean | - | - | 16.24 | 36.14 | - |
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残基数 | - | - | - | - | 169 |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 12 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.4999-1.5441 | 0.2181 | 140 | 0.2203 | 2523 | 2663 | 97 | 1.5441-1.5939 | 0.216 | 119 | 0.1839 | 2577 | 2696 | 97 | 1.5939-1.6509 | 0.1709 | 138 | 0.1733 | 2588 | 2726 | 99 | 1.6509-1.717 | 0.203 | 131 | 0.1694 | 2607 | 2738 | 99 | 1.717-1.7951 | 0.2101 | 149 | 0.1667 | 2598 | 2747 | 100 | 1.7951-1.8897 | 0.1976 | 129 | 0.1692 | 2674 | 2803 | 100 | 1.8897-2.0081 | 0.202 | 145 | 0.1701 | 2654 | 2799 | 100 | 2.0081-2.1632 | 0.1692 | 146 | 0.1634 | 2649 | 2795 | 100 | 2.1632-2.3809 | 0.1881 | 146 | 0.1611 | 2662 | 2808 | 100 | 2.3809-2.7254 | 0.1943 | 134 | 0.1695 | 2703 | 2837 | 100 | 2.7254-3.4335 | 0.2038 | 142 | 0.1719 | 2720 | 2862 | 100 | 3.4335-45.8508 | 0.185 | 136 | 0.1531 | 2871 | 3007 | 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 | 0.0172 | -0.1815 | 0.1261 | 3.2296 | -0.3067 | 6.5138 | 0.1733 | 0.0253 | 0.5599 | 0.2628 | 0.1338 | 0.6607 | -0.4015 | -0.46 | -0.3418 | 0.1498 | 0.0385 | 0.0519 | 0.1435 | 0.01 | 0.1919 | -4.1835 | 14.0932 | 18.4155 | 2 | 1.072 | 0.5728 | -0.7947 | 2.9945 | -0.985 | 2.7132 | 0.0539 | -0.0127 | 0.0278 | 0.1918 | 0.1733 | 0.2251 | -0.0624 | -0.2854 | -0.1701 | 0.103 | 0.0214 | -0.0093 | 0.1252 | 0.0285 | 0.1121 | -3.3535 | 3.3772 | 20.7349 | 3 | 3.2247 | 1.0823 | -0.617 | 1.3625 | -1.8777 | 5.3781 | -0.0921 | 0.1094 | -0.3525 | -0.4771 | 0.0127 | 0.6941 | 0.478 | -0.8614 | -0.3134 | 0.2796 | -0.1769 | -0.1627 | 0.4368 | 0.1102 | 0.3718 | -14.481 | -3.8368 | 10.2403 | 4 | 0.8011 | 0.1224 | -0.1136 | 0.7787 | -0.9623 | 2.5253 | -0.0229 | 0.0324 | -0.1112 | -0.2846 | 0.0541 | -0.052 | 0.6326 | 0.0118 | -0.0051 | 0.2311 | 0.0075 | -0.0073 | 0.1092 | -0.0038 | 0.1189 | 1.1182 | -1.9531 | 8.2443 | 5 | 1.5328 | 0.3909 | -0.3358 | 1.1366 | -1.0231 | 2.0918 | 0.0021 | 0.0815 | -0.1626 | -0.3149 | 0.0471 | -0.0204 | 0.4284 | 0.0052 | -0.0332 | 0.1834 | 0.0157 | -0.0127 | 0.0893 | 0.002 | 0.1175 | 2.4131 | 0.1264 | 8.7735 | 6 | 7.1488 | -3.5448 | -4.9132 | 5.1079 | 2.9451 | 5.5398 | 0.3019 | 0.16 | 0.5588 | -0.1144 | -0.1405 | -0.0731 | -0.501 | -0.2174 | -0.1767 | 0.2025 | 0.0245 | 0.0023 | 0.1338 | 0.0195 | 0.1335 | -0.3242 | 22.663 | 6.3805 |
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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 2 through 11 )A2 - 11 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 12 through 61 )A12 - 61 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 62 through 70 )A62 - 70 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 71 through 117 )A71 - 117 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 118 through 148 )A118 - 148 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 149 through 170 )A149 - 170 | | | | | | | | | | | | |
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