ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データ収集 | SCALEPACK | | データスケーリング | MOLREP | | 位相決定 | X-PLOR | 3.851 | 精密化 | HKL-2000 | | データ削減 |
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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 1IUL 解像度: 1.7→50 Å / Rfactor Rfree error: 0.011 / Data cutoff high absF: 10000000 / Data cutoff low absF: 0.001 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 / 詳細: BULK SOLVENT MODEL USED
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.284 | 682 | 5.1 % | RANDOM |
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Rwork | 0.22 | - | - | - |
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obs | 0.234 | 13445 | 95.3 % | - |
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原子変位パラメータ | Biso mean: 23.7 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 | 0.27 Å | 0.24 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.21 Å | 0.26 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.7→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1089 | 0 | 0 | 85 | 1174 |
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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_d0.007 | | 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_d26.1 | | X-RAY DIFFRACTION | x_dihedral_angle_d_na | | X-RAY DIFFRACTION | x_dihedral_angle_d_prot | | X-RAY DIFFRACTION | x_improper_angle_d0.81 | | X-RAY DIFFRACTION | x_improper_angle_d_na | | X-RAY DIFFRACTION | x_improper_angle_d_prot | | X-RAY DIFFRACTION | x_mcbond_it1.91 | 1.5 | X-RAY DIFFRACTION | x_mcangle_it2.84 | 2 | X-RAY DIFFRACTION | x_scbond_it3.39 | 2 | X-RAY DIFFRACTION | x_scangle_it5.14 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.7→1.81 Å / Rfactor Rfree error: 0.032 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.319 | 100 | 4.8 % |
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Rwork | 0.33 | 1980 | - |
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obs | - | - | 90.8 % |
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精密化 | *PLUS 最高解像度: 1.7 Å / 最低解像度: 50 Å / % reflection Rfree: 5 % / Rfactor Rwork: 0.219 |
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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_deg26.1 | X-RAY DIFFRACTION | x_improper_angle_d | X-RAY DIFFRACTION | x_improper_angle_deg0.81 | | | | |
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