ソフトウェア | 名称 | バージョン | 分類 |
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SHARP | | 位相決定 | CNS | 1 | 精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング |
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精密化 | 構造決定の手法: 多重同系置換 / 解像度: 1.6→8 Å / Rfactor Rfree error: 0.008 / 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 | 0.25 | 1059 | 6.8 % | RANDOM |
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Rwork | 0.242 | - | - | - |
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obs | 0.242 | 15606 | 95.2 % | - |
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all | - | 16366 | - | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 45.84 Å2 / ksol: 0.41 e/Å3 |
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原子変位パラメータ | Biso mean: 31.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.57 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.28 Å2 | 0 Å2 |
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3- | - | - | -2.85 Å2 |
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Refine analyze | Luzzati coordinate error free: 0.26 Å / Luzzati sigma a free: 0.22 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.6→8 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 982 | 5 | 183 | 1170 |
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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_deg1.3 | X-RAY DIFFRACTION | c_angle_deg_na | X-RAY DIFFRACTION | c_angle_deg_prot | X-RAY DIFFRACTION | c_dihedral_angle_d8.7 | X-RAY DIFFRACTION | c_dihedral_angle_d_na | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | X-RAY DIFFRACTION | c_improper_angle_d1.5 | 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: 1.6→1.7 Å / Rfactor Rfree error: 0.025 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.311 | 150 | 6.5 % |
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Rwork | 0.32 | 2166 | - |
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obs | - | - | 85.9 % |
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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.PARAMDNA-RNA.TOP | X-RAY DIFFRACTION | 3 | ION.PARAMWATER.TOPX-RAY DIFFRACTION | 4 | LUC.PARAMION.TOP | | | | | | |
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