ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | dev_1888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 | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 1.644→34.989 Å / SU ML: 0.18 / 交差検証法: FREE R-VALUE / σ(F): 0.1 / 位相誤差: 21.11 / 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 | 0.2074 | 1387 | 5.2 % | Random selection |
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Rwork | 0.1761 | - | - | - |
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obs | 0.1778 | 26675 | 99.36 % | - |
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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 / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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精密化ステップ | サイクル: LAST / 解像度: 1.644→34.989 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 863 | 0 | 0 | 182 | 1045 |
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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_d0.004 | 902 | X-RAY DIFFRACTION | f_angle_d0.755 | 1217 | X-RAY DIFFRACTION | f_dihedral_angle_d12.183 | 362 | X-RAY DIFFRACTION | f_chiral_restr0.029 | 137 | X-RAY DIFFRACTION | f_plane_restr0.003 | 155 | | | | | |
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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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1.6437-1.7024 | 0.2958 | 141 | 0.2494 | 2495 | X-RAY DIFFRACTION | 97 | 1.7024-1.7706 | 0.2822 | 138 | 0.2168 | 2504 | X-RAY DIFFRACTION | 100 | 1.7706-1.8511 | 0.236 | 123 | 0.1969 | 2568 | X-RAY DIFFRACTION | 100 | 1.8511-1.9487 | 0.2302 | 118 | 0.2077 | 2551 | X-RAY DIFFRACTION | 99 | 1.9487-2.0708 | 0.2361 | 122 | 0.1807 | 2545 | X-RAY DIFFRACTION | 100 | 2.0708-2.2307 | 0.2163 | 148 | 0.1765 | 2548 | X-RAY DIFFRACTION | 100 | 2.2307-2.4551 | 0.2008 | 174 | 0.1697 | 2474 | X-RAY DIFFRACTION | 100 | 2.4551-2.8102 | 0.2155 | 147 | 0.1699 | 2542 | X-RAY DIFFRACTION | 100 | 2.8102-3.54 | 0.1884 | 126 | 0.1583 | 2563 | X-RAY DIFFRACTION | 100 | 3.54-34.9967 | 0.1702 | 150 | 0.1604 | 2498 | X-RAY DIFFRACTION | 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 | 4.0712 | 2.3468 | -1.0966 | 3.713 | -0.8576 | 1.748 | -0.1762 | -0.045 | 0.351 | -0.4026 | -0.0219 | 0.1193 | -0.1932 | 0.0219 | 0.1188 | 0.1809 | 0.0074 | -0.0255 | 0.1622 | 0.013 | 0.0927 | 14.9894 | 13.3712 | 50.5476 | 2 | 2.0848 | -0.302 | 0.0013 | 1.1788 | -0.4705 | 0.834 | -0.0037 | -0.002 | -0.3009 | -0.0718 | -0.0228 | 0.1213 | 0.0401 | 0.0125 | 0.0137 | 0.0773 | 0.0017 | 0.0028 | 0.105 | -0.0111 | 0.1166 | 11.9092 | 0.1435 | 60.3484 | 3 | 1.0499 | 0.4672 | 0.2164 | 1.5836 | -2.1418 | 3.6718 | -0.1931 | -0.2992 | 0.077 | -0.1501 | 0.1624 | 0.1898 | 0.0658 | -0.1118 | -0.2989 | 0.2788 | 0.0044 | 0.1063 | 0.1796 | -0.0107 | 0.1824 | 23.8881 | 4.7043 | 43.9446 | 4 | 0.9634 | -0.3786 | 0.1962 | 2.4941 | -0.536 | 0.8682 | -0.0278 | 0.0315 | 0.0087 | 0.0366 | -0.0467 | 0.0271 | 0.0171 | -0.1034 | 0.0494 | 0.103 | -0.0006 | -0.0066 | 0.0587 | 0.0024 | 0.0653 | 24.2259 | 24.2069 | 28.2859 |
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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 11 through 38 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 39 through 77 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 78 through 91 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 92 through 114 ) | | | |
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