ソフトウェア | 名称 | バージョン | 分類 |
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CNS | 1.3 | 精密化 | HKL-2000 | | データ収集 | PHENIX | | モデル構築 |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 1.45→29.57 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 135559.94 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 / 詳細: BULK SOLVENT MODEL USED
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.211 | 1499 | 10.2 % | RANDOM |
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Rwork | 0.197 | - | - | - |
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obs | 0.197 | 14681 | 97.5 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 46.5406 Å2 / ksol: 0.42 e/Å3 |
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原子変位パラメータ | Biso mean: 22.8 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.13 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.13 Å2 | 0 Å2 |
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3- | - | - | -4.27 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 | 0.05 Å | 0.04 Å |
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精密化ステップ | サイクル: 1 / 解像度: 1.45→29.57 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 542 | 0 | 7 | 72 | 621 |
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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_d0.004 | | 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_d18.3 | | 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_it2.12 | 2 | X-RAY DIFFRACTION | c_scbond_it2.03 | 2 | X-RAY DIFFRACTION | c_scangle_it3.04 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.45→1.54 Å / Rfactor Rfree error: 0.013 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.205 | 237 | 10.3 % |
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Rwork | 0.211 | 2060 | - |
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obs | - | - | 93.6 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | CNS_TOPPAR/protein_rep.paramCNS_TOPPAR/protein.topX-RAY DIFFRACTION | 2 | CNS_TOPPAR/dna-rna_rep.param | CNS_TOPPAR/dna-rna.top | X-RAY DIFFRACTION | 3 | CNS_TOPPAR/water_rep.paramCNS_TOPPAR/water.topX-RAY DIFFRACTION | 4 | CNS_TOPPAR/ion.paramCNS_TOPPAR/ion.topX-RAY DIFFRACTION | 5 | CNS_TOPPAR/carbohydrate.paramCNS_TOPPAR/carbohydrate.topX-RAY DIFFRACTION | 6 | CNS_TOPPAR/glycerol.paramCNS_TOPPAR/glycerol.top | | | | | | | | | |
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