ソフトウェア | 名称 | バージョン | 分類 |
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AMoRE | | 位相決定 | CNS | 1.1 | 精密化 | MAR345dtb | | データ収集 | AUTOMAR | | データ削減 |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 3C1R 解像度: 2.5→29.74 Å / Rfactor Rfree error: 0.017 / Data cutoff high absF: 883820.03 / 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 | 0.253 | 228 | 5.1 % | RANDOM |
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Rwork | 0.221 | - | - | - |
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obs | 0.221 | 4501 | 97.6 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 41.92 Å2 / ksol: 0.36 e/Å3 |
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原子変位パラメータ | Biso mean: 31.9 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 | 0.35 Å | 0.3 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.33 Å | 0.25 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.5→29.74 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 847 | 0 | 20 | 73 | 940 |
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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_deg1.4 | X-RAY DIFFRACTION | c_angle_deg_na | X-RAY DIFFRACTION | c_angle_deg_prot | X-RAY DIFFRACTION | c_dihedral_angle_d23.6 | X-RAY DIFFRACTION | c_dihedral_angle_d_na | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | X-RAY DIFFRACTION | c_improper_angle_d1.6 | 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: 2.5→2.59 Å / Rfactor Rfree error: 0.075 / Total num. of bins used: 10
| Rfactor | 反射数 | %反射 |
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Rfree | 0.309 | 228 | 3.9 % |
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Rwork | 0.251 | 418 | - |
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obs | - | 4501 | 97.3 % |
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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.TOPX-RAY DIFFRACTION | 3 | GSH_PARA.PARAMGSH_TOPO.TOP | | | | | |
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