ソフトウェア | 名称 | バージョン | 分類 |
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DENZO | | データ削減 | SCALEPACK | | データスケーリング | SHELXL-96 | | モデル構築 | X-PLOR | 3.843 | 精密化 | SHELXL-96 | | 位相決定 |
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精密化 | 構造決定の手法: 多重同系置換 / 解像度: 2.2→6 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 10000000 / Data cutoff low absF: 0.001 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.3 | 3147 | 10.2 % | RANDOM |
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Rwork | 0.218 | - | - | - |
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obs | 0.218 | 30707 | 99.1 % | - |
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原子変位パラメータ | Biso mean: 43 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.39 Å | 0.31 Å |
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Luzzati d res low | - | 6 Å |
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Luzzati sigma a | 0.41 Å | 0.41 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.2→6 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2854 | 0 | 0 | 268 | 3122 |
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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_d0.014 | | X-RAY DIFFRACTION | x_bond_d_na | | X-RAY DIFFRACTION | x_bond_d_prot | | X-RAY DIFFRACTION | x_angle_d | | X-RAY DIFFRACTION | x_angle_d_na | | X-RAY DIFFRACTION | x_angle_d_prot | | X-RAY DIFFRACTION | x_angle_deg1.8 | | X-RAY DIFFRACTION | x_angle_deg_na | | X-RAY DIFFRACTION | x_angle_deg_prot | | X-RAY DIFFRACTION | x_dihedral_angle_d25.5 | | X-RAY DIFFRACTION | x_dihedral_angle_d_na | | X-RAY DIFFRACTION | x_dihedral_angle_d_prot | | X-RAY DIFFRACTION | x_improper_angle_d1.69 | | X-RAY DIFFRACTION | x_improper_angle_d_na | | X-RAY DIFFRACTION | x_improper_angle_d_prot | | X-RAY DIFFRACTION | x_mcbond_it3.01 | 1.5 | X-RAY DIFFRACTION | x_mcangle_it4.69 | 2 | X-RAY DIFFRACTION | x_scbond_it5.38 | 2 | X-RAY DIFFRACTION | x_scangle_it8.3 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.2→2.33 Å / Rfactor Rfree error: 0.017 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.398 | 521 | 10.3 % |
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Rwork | 0.365 | 4529 | - |
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obs | - | - | 98.6 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PARHCSDX.PROTOPHCSDX.PROX-RAY DIFFRACTION | 2 | | | | |
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ソフトウェア | *PLUS 名称: X-PLOR / バージョン: 3.843 / 分類: refinement |
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精密化 | *PLUS 最高解像度: 2.2 Å / 最低解像度: 6 Å / Num. reflection obs: 27565 / Rfactor Rfree: 0.301 |
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溶媒の処理 | *PLUS |
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原子変位パラメータ | *PLUS |
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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | x_angle_deg1.85 | X-RAY DIFFRACTION | x_dihedral_angle_d | X-RAY DIFFRACTION | x_dihedral_angle_deg25.5 | X-RAY DIFFRACTION | x_improper_angle_d | X-RAY DIFFRACTION | x_improper_angle_deg1.69 | | | | | |
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