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 | | データ収集 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | PHASER | 1.3.3位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ID 2H28 解像度: 2.1→28.76 Å / Rfactor Rfree error: 0.015 / Data cutoff high absF: 760666.92 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.259 | 311 | 5.1 % | RANDOM |
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Rwork | 0.223 | - | - | - |
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obs | 0.223 | 6068 | 97.2 % | - |
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all | - | 6091 | - | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 54.4968 Å2 / ksol: 0.386536 e/Å3 |
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原子変位パラメータ | Biso mean: 31.8 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -6.01 Å2 | -0.97 Å2 | 0 Å2 |
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2- | - | -6.01 Å2 | 0 Å2 |
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3- | - | - | 12.02 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.34 Å | 0.28 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.31 Å | 0.26 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.1→28.76 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 803 | 0 | 0 | 64 | 867 |
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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_d0.007 | | 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_d24.8 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.7 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.26 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.99 | 2 | X-RAY DIFFRACTION | c_scbond_it1.94 | 2 | X-RAY DIFFRACTION | c_scangle_it2.79 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.1→2.23 Å / Rfactor Rfree error: 0.047 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.343 | 54 | 6.2 % |
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Rwork | 0.293 | 818 | - |
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obs | - | - | 85.7 % |
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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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