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 | | データ削減 | DPS | | データ削減 | MOLREP | | 位相決定 |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.65→44.6 Å / Rfactor Rfree error: 0.003 / Data cutoff high absF: 166159.93 / Data cutoff low absF: 0 / 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 | 0.233 | 5264 | 10.1 % | RANDOM |
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Rwork | 0.221 | - | - | - |
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obs | 0.221 | 52076 | 96.9 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 39.7342 Å2 / ksol: 0.37434 e/Å3 |
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原子変位パラメータ | Biso mean: 14.3 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.06 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.74 Å2 | 0 Å2 |
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3- | - | - | 0.68 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.22 Å | 0.2 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.12 Å | 0.03 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.65→44.6 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3427 | 0 | 0 | 252 | 3679 |
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拘束条件 | Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.005 | 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_d22.4 | X-RAY DIFFRACTION | c_dihedral_angle_d_na | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | X-RAY DIFFRACTION | c_improper_angle_d0.84 | 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: 1.65→1.75 Å / Rfactor Rfree error: 0.009 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.27 | 839 | 10.3 % |
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Rwork | 0.222 | 7318 | - |
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obs | - | - | 92.2 % |
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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.paramwater.top | | | |
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