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 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | CNS | | 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: PDB ENTRY 1LOU 解像度: 2.2→23.56 Å / Rfactor Rfree error: 0.009 / Data cutoff high absF: 335031.56 / 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 | 0.222 | 643 | 10.9 % | RANDOM |
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Rwork | 0.185 | - | - | - |
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obs | 0.185 | 5911 | 96.3 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 37.6564 Å2 / ksol: 0.30145 e/Å3 |
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原子変位パラメータ | Biso mean: 27.3 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.87 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.38 Å2 | 0 Å2 |
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3- | - | - | -1.51 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.3 Å | 0.22 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.27 Å | 0.18 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.2→23.56 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 814 | 0 | 0 | 52 | 866 |
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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_d0.006 | | 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_deg1.3 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d23.6 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.72 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.4 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.14 | 2 | X-RAY DIFFRACTION | c_scbond_it2.72 | 2 | X-RAY DIFFRACTION | c_scangle_it4.29 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.2→2.34 Å / Rfactor Rfree error: 0.033 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.323 | 95 | 10.4 % |
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Rwork | 0.222 | 819 | - |
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obs | - | - | 92.9 % |
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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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