ソフトウェア | 名称 | バージョン | 分類 |
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PHASES | | 位相決定 | X-PLOR | 3.851 | 精密化 |
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精密化 | 解像度: 1.4→10 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 10000000 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 2 / σ(I): 1 / 立体化学のターゲット値: Engh & Huber
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.231 | 1520 | 9.8 % | RANDOM |
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Rwork | 0.188 | - | - | - |
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obs | 0.188 | 15483 | 79.8 % | - |
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all | - | 15558 | - | - |
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原子変位パラメータ | Biso mean: 13.1 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0 Å2 | 0 Å2 |
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3- | - | - | 0 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.18 Å | 0.15 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.1 Å | 0.13 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.4→10 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 958 | 0 | 0 | 127 | 1085 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | x_bond_d0.008 | | X-RAY DIFFRACTION | x_angle_deg1.2 | | X-RAY DIFFRACTION | x_dihedral_angle_d21.6 | | X-RAY DIFFRACTION | x_improper_angle_d0.71 | | X-RAY DIFFRACTION | x_mcbond_it0.94 | 1.5 | X-RAY DIFFRACTION | x_mcangle_it1.31 | 2 | X-RAY DIFFRACTION | x_scbond_it2.04 | 2 | X-RAY DIFFRACTION | x_scangle_it3.13 | 2.5 | | | | | | | | |
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LS精密化 シェル | 解像度: 1.4→1.49 Å / Rfactor Rfree error: 0.018 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.244 | 186 | 9.8 % |
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Rwork | 0.239 | 1711 | - |
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obs | - | - | 59.1 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PROTEIN_REP.PARAMTOPHCSDX.PROX-RAY DIFFRACTION | 2 | | TOPH19.SOL | | |
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ソフトウェア | *PLUS 名称: X-PLOR / バージョン: 3.851 / 分類: refinement |
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精密化 | *PLUS σ(F): 2 / % reflection Rfree: 9.8 % |
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溶媒の処理 | *PLUS |
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原子変位パラメータ | *PLUS Biso mean: 13.1 Å2 |
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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | x_angle_deg1.2 | | X-RAY DIFFRACTION | x_dihedral_angle_d | | X-RAY DIFFRACTION | x_dihedral_angle_deg21.6 | | X-RAY DIFFRACTION | x_improper_angle_d | | X-RAY DIFFRACTION | x_improper_angle_deg0.71 | | X-RAY DIFFRACTION | x_mcbond_it0.94 | 1.5 | X-RAY DIFFRACTION | x_scbond_it2.04 | 2 | X-RAY DIFFRACTION | x_mcangle_it1.31 | 2 | X-RAY DIFFRACTION | x_scangle_it3.13 | 2.5 | | | | | | | | | |
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LS精密化 シェル | *PLUS Rfactor Rfree: 0.244 / % reflection Rfree: 9.8 % / Rfactor Rwork: 0.239 |
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