ソフトウェア | 名称 | バージョン | 分類 |
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CCP4 | | モデル構築 | X-PLOR | 3.851 | 精密化 | MOSFLM | | データ削減 | CCP4 | (AGROVATAデータスケーリング | SCALA | | データスケーリング | CCP4 | | 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: 1.8→10 Å / Rfactor Rfree error: 0.009 / 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 | 0.252 | 809 | 5.1 % | RANDOM |
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Rwork | 0.198 | - | - | - |
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obs | 0.198 | 15985 | 93.4 % | - |
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原子変位パラメータ | Biso mean: 22.4 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 | 0.2 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.14 Å | 0.19 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.8→10 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1292 | 0 | 10 | 158 | 1460 |
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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_deg1.5 | | X-RAY DIFFRACTION | x_angle_deg_na | | X-RAY DIFFRACTION | x_angle_deg_prot | | X-RAY DIFFRACTION | x_dihedral_angle_d22.9 | | X-RAY DIFFRACTION | x_dihedral_angle_d_na | | X-RAY DIFFRACTION | x_dihedral_angle_d_prot | | X-RAY DIFFRACTION | x_improper_angle_d1.37 | | X-RAY DIFFRACTION | x_improper_angle_d_na | | X-RAY DIFFRACTION | x_improper_angle_d_prot | | X-RAY DIFFRACTION | x_mcbond_it1.01 | 1.5 | X-RAY DIFFRACTION | x_mcangle_it1.74 | 2 | X-RAY DIFFRACTION | x_scbond_it1.89 | 2 | X-RAY DIFFRACTION | x_scangle_it3.08 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.8→1.88 Å / Rfactor Rfree error: 0.03 / Total num. of bins used: 8
| Rfactor | 反射数 | %反射 |
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Rfree | 0.276 | 87 | 5.1 % |
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Rwork | 0.296 | 1605 | - |
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obs | - | - | 81 % |
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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 | WATER.PARWATER.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 σ(F): 0 / % reflection Rfree: 5.1 % |
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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: 22.4 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_deg1.5 | | X-RAY DIFFRACTION | x_dihedral_angle_d | | X-RAY DIFFRACTION | x_dihedral_angle_deg22.9 | | X-RAY DIFFRACTION | x_improper_angle_d | | X-RAY DIFFRACTION | x_improper_angle_deg1.37 | | 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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LS精密化 シェル | *PLUS Rfactor Rfree: 0.276 / % reflection Rfree: 5.1 % / Rfactor Rwork: 0.296 |
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