ソフトウェア | 名称 | バージョン | 分類 |
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ADSC | Quantumデータ収集 | SOLVE | | 位相決定 | CNS | 1.1 | 精密化 | MOSFLM | | データ削減 | SCALA | | データスケーリング | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2→36.72 Å / Rfactor Rfree error: 0.01 / Data cutoff high absF: 2399416.19 / 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: Engh & Huber
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.247 | 623 | 4.9 % | RANDOM |
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Rwork | 0.225 | - | - | - |
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obs | 0.225 | 12727 | 99.6 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 56.5225 Å2 / ksol: 0.327575 e/Å3 |
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原子変位パラメータ | Biso mean: 41.8 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0 Å2 | 0 Å2 |
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3- | - | - | 0 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.28 Å | 0.26 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.17 Å | 0.21 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2→36.72 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 794 | 0 | 0 | 180 | 974 |
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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_d0.005 | | 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_deg1.1 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d24.1 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.68 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.65 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.69 | 2 | X-RAY DIFFRACTION | c_scbond_it2.31 | 2 | X-RAY DIFFRACTION | c_scangle_it3.61 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2→2.13 Å / Rfactor Rfree error: 0.028 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.27 | 96 | 4.6 % |
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Rwork | 0.271 | 1990 | - |
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obs | - | 2086 | 99.4 % |
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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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