ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データ収集 | PHENIX | | モデル構築 | PHENIX | (phenix.refine: 1.7_650)精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.953→33.474 Å / SU ML: 0.23 / σ(F): 0 / 位相誤差: 20.68 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2165 | 1926 | 5.24 % | random |
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Rwork | 0.1947 | - | - | - |
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obs | 0.1959 | 68918 | 94.13 % | - |
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all | - | 73215 | - | - |
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溶媒の処理 | 減衰半径: 0.83 Å / VDWプローブ半径: 1.1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 60.423 Å2 / ksol: 0.4 e/Å3 |
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原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.4837 Å2 | -0 Å2 | 0 Å2 |
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2- | - | -1.1787 Å2 | 0 Å2 |
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3- | - | - | 1.6624 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.953→33.474 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3721 | 0 | 0 | 232 | 3953 |
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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_d0.008 | 3800 | X-RAY DIFFRACTION | f_angle_d1.108 | 5132 | X-RAY DIFFRACTION | f_dihedral_angle_d13.845 | 1400 | X-RAY DIFFRACTION | f_chiral_restr0.078 | 574 | X-RAY DIFFRACTION | f_plane_restr0.005 | 643 | | | | | |
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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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1.9527-1.9784 | 0.2105 | 80 | 0.1923 | 1321 | X-RAY DIFFRACTION | 50 | 1.9784-2.0055 | 0.3 | 129 | 0.229 | 2357 | X-RAY DIFFRACTION | 86 | 2.0055-2.0342 | 0.239 | 127 | 0.2104 | 2373 | X-RAY DIFFRACTION | 90 | 2.0342-2.0645 | 0.238 | 129 | 0.2149 | 2406 | X-RAY DIFFRACTION | 90 | 2.0645-2.0968 | 0.2122 | 143 | 0.2033 | 2411 | X-RAY DIFFRACTION | 90 | 2.0968-2.1311 | 0.262 | 129 | 0.2051 | 2480 | X-RAY DIFFRACTION | 92 | 2.1311-2.1679 | 0.2512 | 132 | 0.2114 | 2445 | X-RAY DIFFRACTION | 93 | 2.1679-2.2073 | 0.2124 | 147 | 0.2019 | 2550 | X-RAY DIFFRACTION | 94 | 2.2073-2.2497 | 0.2594 | 142 | 0.1825 | 2540 | X-RAY DIFFRACTION | 96 | 2.2497-2.2957 | 0.2394 | 139 | 0.1895 | 2542 | X-RAY DIFFRACTION | 95 | 2.2957-2.3456 | 0.1936 | 144 | 0.1879 | 2578 | X-RAY DIFFRACTION | 95 | 2.3456-2.4001 | 0.2916 | 138 | 0.1892 | 2504 | X-RAY DIFFRACTION | 96 | 2.4001-2.4601 | 0.2491 | 145 | 0.1964 | 2551 | X-RAY DIFFRACTION | 96 | 2.4601-2.5266 | 0.2552 | 141 | 0.1882 | 2610 | X-RAY DIFFRACTION | 97 | 2.5266-2.6009 | 0.2426 | 143 | 0.1958 | 2567 | X-RAY DIFFRACTION | 97 | 2.6009-2.6848 | 0.249 | 145 | 0.1969 | 2615 | X-RAY DIFFRACTION | 98 | 2.6848-2.7808 | 0.2053 | 148 | 0.1831 | 2613 | X-RAY DIFFRACTION | 98 | 2.7808-2.892 | 0.2236 | 139 | 0.184 | 2611 | X-RAY DIFFRACTION | 98 | 2.892-3.0236 | 0.1823 | 148 | 0.1724 | 2642 | X-RAY DIFFRACTION | 99 | 3.0236-3.1829 | 0.1753 | 149 | 0.1718 | 2623 | X-RAY DIFFRACTION | 99 | 3.1829-3.3821 | 0.1987 | 145 | 0.1701 | 2660 | X-RAY DIFFRACTION | 99 | 3.3821-3.643 | 0.1835 | 141 | 0.1711 | 2661 | X-RAY DIFFRACTION | 100 | 3.643-4.009 | 0.1921 | 143 | 0.1719 | 2669 | X-RAY DIFFRACTION | 100 | 4.009-4.5879 | 0.1889 | 149 | 0.1837 | 2667 | X-RAY DIFFRACTION | 100 | 4.5879-5.7754 | 0.1763 | 151 | 0.2152 | 2654 | X-RAY DIFFRACTION | 100 | 5.7754-33.4789 | 0.2878 | 146 | 0.2735 | 2656 | X-RAY DIFFRACTION | 99 |
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