ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.20.1_4487: ???)精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.04→29.67 Å / SU ML: 0.11 / 交差検証法: NONE / σ(F): 1.38 / 位相誤差: 20.68 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2048 | 3275 | 4.91 % |
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Rwork | 0.1873 | - | - |
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obs | 0.1882 | 66735 | 94.59 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 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: 1.04→29.67 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1352 | 0 | 29 | 247 | 1628 |
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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_d0.005 | | X-RAY DIFFRACTION | f_angle_d1.037 | 1898 | X-RAY DIFFRACTION | f_dihedral_angle_d11.423 | 197 | X-RAY DIFFRACTION | f_chiral_restr0.078 | 212 | X-RAY DIFFRACTION | f_plane_restr0.008 | 242 | | | | | |
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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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1.04-1.06 | 0.4029 | 66 | 0.3637 | 1591 | X-RAY DIFFRACTION | 55 | 1.06-1.07 | 0.3114 | 95 | 0.3269 | 1895 | X-RAY DIFFRACTION | 66 | 1.07-1.09 | 0.3007 | 122 | 0.3104 | 2190 | X-RAY DIFFRACTION | 77 | 1.09-1.11 | 0.317 | 103 | 0.2855 | 2496 | X-RAY DIFFRACTION | 86 | 1.11-1.13 | 0.2822 | 133 | 0.2611 | 2704 | X-RAY DIFFRACTION | 93 | 1.13-1.15 | 0.2376 | 158 | 0.2417 | 2818 | X-RAY DIFFRACTION | 98 | 1.15-1.17 | 0.2281 | 172 | 0.2152 | 2844 | X-RAY DIFFRACTION | 99 | 1.17-1.2 | 0.214 | 146 | 0.1983 | 2889 | X-RAY DIFFRACTION | 100 | 1.2-1.23 | 0.2152 | 128 | 0.1992 | 2921 | X-RAY DIFFRACTION | 100 | 1.23-1.26 | 0.2153 | 123 | 0.1982 | 2907 | X-RAY DIFFRACTION | 100 | 1.26-1.29 | 0.1992 | 168 | 0.1931 | 2862 | X-RAY DIFFRACTION | 100 | 1.29-1.33 | 0.2154 | 142 | 0.1898 | 2898 | X-RAY DIFFRACTION | 100 | 1.33-1.37 | 0.1994 | 158 | 0.1962 | 2900 | X-RAY DIFFRACTION | 100 | 1.37-1.42 | 0.1994 | 166 | 0.1836 | 2872 | X-RAY DIFFRACTION | 100 | 1.42-1.48 | 0.1821 | 158 | 0.1814 | 2907 | X-RAY DIFFRACTION | 100 | 1.48-1.55 | 0.1873 | 160 | 0.1757 | 2909 | X-RAY DIFFRACTION | 100 | 1.55-1.63 | 0.2159 | 160 | 0.1795 | 2939 | X-RAY DIFFRACTION | 100 | 1.63-1.73 | 0.1972 | 142 | 0.1825 | 2912 | X-RAY DIFFRACTION | 100 | 1.73-1.86 | 0.2186 | 158 | 0.186 | 2937 | X-RAY DIFFRACTION | 100 | 1.86-2.05 | 0.1854 | 157 | 0.1799 | 2935 | X-RAY DIFFRACTION | 100 | 2.05-2.35 | 0.1951 | 151 | 0.1757 | 2982 | X-RAY DIFFRACTION | 100 | 2.35-2.96 | 0.2161 | 143 | 0.1843 | 3017 | X-RAY DIFFRACTION | 100 | 2.96-29.67 | 0.1797 | 166 | 0.16 | 3135 | X-RAY DIFFRACTION | 100 |
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精密化 TLS | 手法: refined / Origin x: -11.3612 Å / Origin y: 1.8486 Å / Origin z: -10.655 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0717 Å2 | 0.0029 Å2 | 0.0018 Å2 | - | 0.0647 Å2 | -0.0016 Å2 | - | - | 0.0703 Å2 |
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L | 0.6971 °2 | -0.0008 °2 | -0.0176 °2 | - | 0.4026 °2 | 0.0475 °2 | - | - | 0.6661 °2 |
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S | 0.0021 Å ° | -0.0014 Å ° | -0.0087 Å ° | 0.0026 Å ° | -0.0005 Å ° | 0.0009 Å ° | 0.0209 Å ° | -0.0194 Å ° | -0.0001 Å ° |
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精密化 TLSグループ | Selection details: all |
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