ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.10.1_2155)精密化 | iMOSFLM | | データ収集 | Aimless | | データ削減 | PHASER | | 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: 1FXZ 解像度: 2.2→41 Å / SU ML: 0.31 / 交差検証法: FREE R-VALUE / σ(F): 1.33 / 位相誤差: 23.82 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2245 | 3050 | 4.84 % |
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Rwork | 0.205 | - | - |
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obs | 0.206 | 62994 | 98.73 % |
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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: 2.2→41 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 8987 | 0 | 0 | 78 | 9065 |
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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 | 9179 | X-RAY DIFFRACTION | f_angle_d0.689 | 12395 | X-RAY DIFFRACTION | f_dihedral_angle_d16.166 | 5567 | X-RAY DIFFRACTION | f_chiral_restr0.048 | 1329 | X-RAY DIFFRACTION | f_plane_restr0.004 | 1662 | | | | | |
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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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2.2-2.2344 | 0.5252 | 122 | 0.5136 | 2440 | X-RAY DIFFRACTION | 90 | 2.2344-2.271 | 0.5099 | 122 | 0.497 | 2739 | X-RAY DIFFRACTION | 99 | 2.271-2.3102 | 0.4537 | 144 | 0.4137 | 2622 | X-RAY DIFFRACTION | 95 | 2.3102-2.3522 | 0.2984 | 150 | 0.2588 | 2724 | X-RAY DIFFRACTION | 100 | 2.3522-2.3974 | 0.3082 | 150 | 0.2425 | 2721 | X-RAY DIFFRACTION | 100 | 2.3974-2.4463 | 0.2832 | 141 | 0.2263 | 2763 | X-RAY DIFFRACTION | 100 | 2.4463-2.4995 | 0.2563 | 159 | 0.2296 | 2727 | X-RAY DIFFRACTION | 100 | 2.4995-2.5577 | 0.2794 | 160 | 0.2341 | 2723 | X-RAY DIFFRACTION | 100 | 2.5577-2.6216 | 0.2707 | 147 | 0.2268 | 2735 | X-RAY DIFFRACTION | 100 | 2.6216-2.6925 | 0.2554 | 146 | 0.226 | 2736 | X-RAY DIFFRACTION | 100 | 2.6925-2.7717 | 0.2307 | 151 | 0.2123 | 2711 | X-RAY DIFFRACTION | 100 | 2.7717-2.8611 | 0.2337 | 136 | 0.2162 | 2778 | X-RAY DIFFRACTION | 100 | 2.8611-2.9634 | 0.2546 | 113 | 0.2175 | 2754 | X-RAY DIFFRACTION | 100 | 2.9634-3.082 | 0.2079 | 117 | 0.2102 | 2784 | X-RAY DIFFRACTION | 100 | 3.082-3.2222 | 0.2239 | 131 | 0.2033 | 2742 | X-RAY DIFFRACTION | 100 | 3.2222-3.392 | 0.2252 | 101 | 0.1968 | 2792 | X-RAY DIFFRACTION | 100 | 3.392-3.6044 | 0.2452 | 126 | 0.1964 | 2769 | X-RAY DIFFRACTION | 99 | 3.6044-3.8825 | 0.2042 | 146 | 0.1863 | 2726 | X-RAY DIFFRACTION | 99 | 3.8825-4.2728 | 0.1737 | 162 | 0.1528 | 2721 | X-RAY DIFFRACTION | 99 | 4.2728-4.8903 | 0.1446 | 170 | 0.1353 | 2729 | X-RAY DIFFRACTION | 99 | 4.8903-6.1579 | 0.1905 | 133 | 0.157 | 2724 | X-RAY DIFFRACTION | 97 | 6.1579-41.0128 | 0.1738 | 123 | 0.1825 | 2784 | X-RAY DIFFRACTION | 98 |
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精密化 TLS | 手法: refined / Origin x: -0.1026 Å / Origin y: 0.4818 Å / Origin z: -17.1013 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.3034 Å2 | 0.0095 Å2 | -0.0082 Å2 | - | 0.3032 Å2 | 0.0057 Å2 | - | - | 0.1633 Å2 |
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L | 0.6767 °2 | -0.0275 °2 | -0.02 °2 | - | 1.0802 °2 | 0.043 °2 | - | - | 0.4058 °2 |
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S | 0.0095 Å ° | 0.1855 Å ° | -0.0001 Å ° | -0.2949 Å ° | 0.0045 Å ° | -0.0222 Å ° | 0.0054 Å ° | 0.0205 Å ° | -0.0121 Å ° |
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精密化 TLSグループ | Selection details: all |
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