ソフトウェア | 名称 | 分類 |
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X-PLOR | モデル構築 | X-PLOR | 精密化 | X-PLOR | 位相決定 |
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精密化 | 解像度: 1.9→6 Å / Rfactor Rfree error: 0.003 / Data cutoff high absF: 100000 / Data cutoff low absF: 0 / 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 | 0.23 | 4791 | 10 % | RANDOM |
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Rwork | 0.198 | - | - | - |
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obs | 0.198 | 47914 | 98.2 % | - |
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原子変位パラメータ | Biso mean: 27.4 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 | 0.24 Å | 0.21 Å |
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Luzzati d res low | - | 6 Å |
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Luzzati sigma a | 0.2 Å | 0.21 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.9→6 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4038 | 0 | 97 | 205 | 4340 |
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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_d0.01 | | 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_deg1.2 | | X-RAY DIFFRACTION | x_angle_deg_na | | X-RAY DIFFRACTION | x_angle_deg_prot | | X-RAY DIFFRACTION | x_dihedral_angle_d25.2 | | X-RAY DIFFRACTION | x_dihedral_angle_d_na | | X-RAY DIFFRACTION | x_dihedral_angle_d_prot | | X-RAY DIFFRACTION | x_improper_angle_d2.03 | | X-RAY DIFFRACTION | x_improper_angle_d_na | | X-RAY DIFFRACTION | x_improper_angle_d_prot | | X-RAY DIFFRACTION | x_mcbond_it1.1 | 1.5 | X-RAY DIFFRACTION | x_mcangle_it1.82 | 2 | X-RAY DIFFRACTION | x_scbond_it2.22 | 2 | X-RAY DIFFRACTION | x_scangle_it3.78 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.9→2.01 Å / Rfactor Rfree error: 0.011 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.274 | 671 | 9.3 % |
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Rwork | 0.26 | 6506 | - |
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obs | - | - | 95.6 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PROTEIN.PARMPROTEIN.TOPX-RAY DIFFRACTION | 2 | PEG.PARMPEG.TOPX-RAY DIFFRACTION | 3 | WAT.PARMWAT.TOPX-RAY DIFFRACTION | 4 | PARAM.SO4TOP.SO4X-RAY DIFFRACTION | 5 | PARAM19.IONION.TOP | | | | | | | | | |
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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 |
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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_dihedral_angle_d | X-RAY DIFFRACTION | x_dihedral_angle_deg25.2 | X-RAY DIFFRACTION | x_improper_angle_d | X-RAY DIFFRACTION | x_improper_angle_deg2.03 | | | | |
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LS精密化 シェル | *PLUS Rfactor obs: 0.26 |
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