ソフトウェア | 名称 | バージョン | 分類 |
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X-PLOR | | モデル構築 | X-PLOR | 3.1 | 精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | X-PLOR | | 位相決定 |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 2HHB 解像度: 1.6→8 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 10000000 / Data cutoff low absF: 0.001 / 交差検証法: THROUGHOUT / σ(F): 2
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.232 | 2138 | 5 % | RANDOM |
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Rwork | 0.191 | - | - | - |
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obs | - | 41888 | 92.9 % | - |
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原子変位パラメータ | Biso mean: 16.7 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.19 Å | 0.17 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.23 Å | 0.21 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.6→8 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2272 | 0 | 86 | 151 | 2509 |
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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_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_deg1.3 | | X-RAY DIFFRACTION | x_angle_deg_na | | X-RAY DIFFRACTION | x_angle_deg_prot | | X-RAY DIFFRACTION | x_dihedral_angle_d19.3 | | X-RAY DIFFRACTION | x_dihedral_angle_d_na | | X-RAY DIFFRACTION | x_dihedral_angle_d_prot | | X-RAY DIFFRACTION | x_improper_angle_d1.19 | | X-RAY DIFFRACTION | x_improper_angle_d_na | | X-RAY DIFFRACTION | x_improper_angle_d_prot | | X-RAY DIFFRACTION | x_mcbond_it1.25 | 1.5 | X-RAY DIFFRACTION | x_mcangle_it1.84 | 2 | X-RAY DIFFRACTION | x_scbond_it3.06 | 2 | X-RAY DIFFRACTION | x_scangle_it4.73 | 2.5 | | | | | | | | | | | | | | | | | | | |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PARAM19X.PROTOPH19X.PROX-RAY DIFFRACTION | 2 | PARAM19X.HEMETOPH19X.HEMEX-RAY DIFFRACTION | 3 | PARHCSDX.PROTOPHCSDX.PRO | | | | | |
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ソフトウェア | *PLUS 名称: X-PLOR / バージョン: 3.1 / 分類: refinement |
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精密化 | *PLUS 最高解像度: 1.6 Å / 最低解像度: 8 Å / σ(F): 2 / % reflection Rfree: 5 % / Rfactor obs: 0.191 |
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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: 16.7 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_deg1.3 | | X-RAY DIFFRACTION | x_dihedral_angle_d | | X-RAY DIFFRACTION | x_dihedral_angle_deg19.3 | | X-RAY DIFFRACTION | x_improper_angle_d | | X-RAY DIFFRACTION | x_improper_angle_deg1.19 | | X-RAY DIFFRACTION | x_mcbond_it | 1.5 | X-RAY DIFFRACTION | x_scbond_it | 2 | X-RAY DIFFRACTION | x_mcangle_it | 2 | X-RAY DIFFRACTION | x_scangle_it | 2.5 | | | | | | | | | |
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