ソフトウェア | 名称: PHENIX / バージョン: (phenix.refine: 1.7_650) / 分類: 精密化 |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 3R46 解像度: 1.598→46.256 Å / SU ML: 0.26 / σ(F): 1.04 / 位相誤差: 32.05 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2493 | 2501 | 4.99 % |
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Rwork | 0.2147 | - | - |
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obs | 0.2164 | 50075 | 95.95 % |
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all | - | 50632 | - |
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溶媒の処理 | 減衰半径: 0.95 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 50.059 Å2 / ksol: 0.372 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- | -1.7934 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 1.0109 Å2 | -0 Å2 |
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3- | - | - | 0.7824 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.598→46.256 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1362 | 0 | 0 | 219 | 1581 |
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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_d0.016 | 1363 | X-RAY DIFFRACTION | f_angle_d1.465 | 1812 | X-RAY DIFFRACTION | f_dihedral_angle_d14.56 | 522 | X-RAY DIFFRACTION | f_chiral_restr0.094 | 210 | X-RAY DIFFRACTION | f_plane_restr0.005 | 234 | | | | | |
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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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1.598-1.6287 | 0.5182 | 119 | 0.4469 | 2345 | X-RAY DIFFRACTION | 84 | 1.6287-1.6619 | 0.4764 | 107 | 0.4334 | 2470 | X-RAY DIFFRACTION | 91 | 1.6619-1.6981 | 0.4367 | 137 | 0.4142 | 2611 | X-RAY DIFFRACTION | 92 | 1.6981-1.7376 | 0.3585 | 136 | 0.3797 | 2560 | X-RAY DIFFRACTION | 94 | 1.7376-1.781 | 0.3566 | 138 | 0.3643 | 2585 | X-RAY DIFFRACTION | 94 | 1.781-1.8292 | 0.4019 | 138 | 0.3398 | 2602 | X-RAY DIFFRACTION | 94 | 1.8292-1.883 | 0.3882 | 132 | 0.329 | 2580 | X-RAY DIFFRACTION | 93 | 1.883-1.9438 | 0.3081 | 139 | 0.3054 | 2648 | X-RAY DIFFRACTION | 97 | 1.9438-2.0133 | 0.3072 | 131 | 0.2428 | 2669 | X-RAY DIFFRACTION | 96 | 2.0133-2.0939 | 0.2767 | 172 | 0.2169 | 2681 | X-RAY DIFFRACTION | 98 | 2.0939-2.1892 | 0.2557 | 139 | 0.2139 | 2620 | X-RAY DIFFRACTION | 97 | 2.1892-2.3046 | 0.2582 | 132 | 0.1835 | 2740 | X-RAY DIFFRACTION | 98 | 2.3046-2.449 | 0.1957 | 161 | 0.1682 | 2732 | X-RAY DIFFRACTION | 99 | 2.449-2.638 | 0.2201 | 128 | 0.1572 | 2755 | X-RAY DIFFRACTION | 100 | 2.638-2.9035 | 0.2499 | 150 | 0.1848 | 2743 | X-RAY DIFFRACTION | 100 | 2.9035-3.3235 | 0.2169 | 152 | 0.1745 | 2732 | X-RAY DIFFRACTION | 100 | 3.3235-4.1869 | 0.1681 | 156 | 0.1582 | 2764 | X-RAY DIFFRACTION | 100 | 4.1869-46.2754 | 0.2326 | 134 | 0.2081 | 2737 | X-RAY DIFFRACTION | 99 |
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