ソフトウェア | 名称 | バージョン | 分類 |
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DENZO | | データ削減 | SCALEPACK | | データスケーリング | AMoRE | | 位相決定 | CNS | 1 | 精密化 |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.74→38.21 Å / Rfactor Rfree error: 0.003 / Data cutoff high absF: 2054831.01 / 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 | 0.189 | 3832 | 5 % | RANDOM |
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Rwork | 0.174 | - | - | - |
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all | 0.178 | 75979 | - | - |
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obs | 0.1741 | 75979 | 95.2 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 54.7188 Å2 / ksol: 0.370591 e/Å3 |
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原子変位パラメータ | Biso mean: 19.3 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.13 Å2 | 0.36 Å2 | 0 Å2 |
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2- | - | 0.13 Å2 | 0 Å2 |
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3- | - | - | -0.26 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.18 Å | 0.16 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.08 Å | 0.06 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.74→38.21 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3287 | 0 | 30 | 528 | 3845 |
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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_deg1.4 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d23.3 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.74 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it0.87 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.33 | 2 | X-RAY DIFFRACTION | c_scbond_it1.93 | 2 | X-RAY DIFFRACTION | c_scangle_it2.75 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.74→1.85 Å / Rfactor Rfree error: 0.009 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.214 | 632 | 4.8 % |
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Rwork | 0.199 | 12452 | - |
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obs | - | - | 99.6 % |
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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 | DNA-RNA_REP.PARAM | DNA-RNA.TOP | X-RAY DIFFRACTION | 3 | WATER_REP.PARAMWATER.TOPX-RAY DIFFRACTION | 4 | ION.PARAMION.TOPX-RAY DIFFRACTION | 5 | CRY.PARAMCRY.TOP | | | | | | | |
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