ソフトウェア | 名称: CNS / バージョン: 1.1 / 分類: 精密化 |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.5→19.71 Å / Rfactor Rfree error: 0.01 / Data cutoff high absF: 415834.96 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 2
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.266 | 773 | 6 % | RANDOM |
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Rwork | 0.23 | - | - | - |
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obs | 0.23 | 12878 | 91.8 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 58.6165 Å2 / ksol: 0.292045 e/Å3 |
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原子変位パラメータ | Biso mean: 53.8 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.05 Å2 | 6.13 Å2 | 0 Å2 |
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2- | - | 1.05 Å2 | 0 Å2 |
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3- | - | - | -2.1 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.47 Å | 0.38 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.54 Å | 0.51 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.5→19.71 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2167 | 0 | 0 | 104 | 2271 |
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拘束条件 | Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.008 | 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_deg1.5 | X-RAY DIFFRACTION | c_angle_deg_na | X-RAY DIFFRACTION | c_angle_deg_prot | X-RAY DIFFRACTION | c_dihedral_angle_d26.5 | 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_it | X-RAY DIFFRACTION | c_mcangle_it | X-RAY DIFFRACTION | c_scbond_it | X-RAY DIFFRACTION | c_scangle_it | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.5→2.66 Å / Rfactor Rfree error: 0.033 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.321 | 96 | 5.6 % |
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Rwork | 0.342 | 1623 | - |
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obs | - | - | 74.6 % |
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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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