ソフトウェア | 名称 | バージョン | 分類 |
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CNS | 1.1 | 精密化 | HKL-2000 | | データ収集 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | SOLVE | | 位相決定 |
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精密化 | 構造決定の手法: 単一同系置換・異常分散 / 解像度: 2.6→19.32 Å / Rfactor Rfree error: 0.015 / Data cutoff high absF: 40313.93 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 1
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.269 | 332 | 5.6 % | RANDOM |
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Rwork | 0.214 | - | - | - |
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obs | 0.214 | 5934 | 82.7 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 50.6891 Å2 / ksol: 0.37239 e/Å3 |
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原子変位パラメータ | Biso mean: 49.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 16.01 Å2 | 0 Å2 | 5.56 Å2 |
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2- | - | 1.2 Å2 | 0 Å2 |
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3- | - | - | -17.21 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 | - | 5 Å |
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Luzzati sigma a | 0.33 Å | 0.31 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.6→19.32 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1564 | 0 | 0 | 39 | 1603 |
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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 | c_bond_d0.007 | | X-RAY DIFFRACTION | c_bond_d_na | | X-RAY DIFFRACTION | c_bond_d_prot | | X-RAY DIFFRACTION | c_angle_d | | X-RAY DIFFRACTION | c_angle_d_na | | X-RAY DIFFRACTION | c_angle_d_prot | | X-RAY DIFFRACTION | c_angle_deg1.2 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d22.9 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.75 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.43 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.46 | 2 | X-RAY DIFFRACTION | c_scbond_it1.95 | 2 | X-RAY DIFFRACTION | c_scangle_it2.97 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.6→2.76 Å / Rfactor Rfree error: 0.048 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.324 | 45 | 7.6 % |
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Rwork | 0.269 | 545 | - |
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obs | - | 545 | 49.7 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | protein_rep.paramprotein.topX-RAY DIFFRACTION | 2 | water_rep.paramwater.top | | | |
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