ソフトウェア | 名称 | バージョン | 分類 |
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CNS | 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: 2.24→40 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 652470.53 / Data cutoff low absF: 0 / Isotropic thermal model: OVERALL / 交差検証法: THROUGHOUT / σ(F): 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 | 0.246 | 1444 | 5 % | RANDOM |
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Rwork | 0.215 | - | - | - |
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obs | 0.215 | 28774 | 89.6 % | - |
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all | - | 32120 | - | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 37.4121 Å2 / ksol: 0.398865 e/Å3 |
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原子変位パラメータ | Biso mean: 35.2 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 4.37 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.25 Å2 | 0 Å2 |
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3- | - | - | -6.61 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.31 Å | 0.25 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.32 Å | 0.18 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.24→40 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3437 | 0 | 0 | 135 | 3572 |
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拘束条件 | Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.013 | 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_d27.3 | X-RAY DIFFRACTION | c_dihedral_angle_d_na | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | X-RAY DIFFRACTION | c_improper_angle_d1.1 | 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: 2.24→2.38 Å / Rfactor Rfree error: 0.02 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.309 | 234 | 5.2 % |
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Rwork | 0.233 | 4286 | - |
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obs | - | - | 86.1 % |
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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 | 3 | WATER_REP.PARAM | | | |
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