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 / 解像度: 1.3→19.94 Å / Rfactor Rfree error: 0.003 / Data cutoff high absF: 1326147.32 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / 立体化学のターゲット値: Engh & Huber
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.215 | 4626 | 10.1 % | RANDOM |
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Rwork | 0.2 | - | - | - |
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all | 0.2 | 48707 | - | - |
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obs | 0.2 | 45929 | 92.6 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 59.0398 Å2 / ksol: 0.437407 e/Å3 |
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原子変位パラメータ | Biso mean: 23.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.18 Å2 | 1.07 Å2 | 0 Å2 |
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2- | - | 3.18 Å2 | 0 Å2 |
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3- | - | - | -6.36 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.17 Å | 0.15 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.13 Å | 0.12 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.3→19.94 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1324 | 0 | 4 | 223 | 1551 |
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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_d0.02 | | 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_deg1.8 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d22.5 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d1.4 | | 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_it1.93 | 2 | X-RAY DIFFRACTION | c_scbond_it3.54 | 2 | X-RAY DIFFRACTION | c_scangle_it4.88 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.3→1.38 Å / Rfactor Rfree error: 0.013 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.327 | 639 | 10.1 % |
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Rwork | 0.322 | 5687 | - |
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obs | - | 5687 | 78.3 % |
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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_REP.TOPX-RAY DIFFRACTION | 3 | CMB.PARCMB.TOP | | | | | |
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