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 | | データ削減 | SCALEPACK | | データスケーリング | SOLVE | | 位相決定 |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 1.9→38.34 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 1518252.71 / 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 | 2248 | 9.9 % | RANDOM |
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Rwork | 0.228 | - | - | - |
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all | 0.229 | - | - | - |
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obs | 0.228 | 22628 | 98.1 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 26.1594 Å2 / ksol: 0.334945 e/Å3 |
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原子変位パラメータ | Biso mean: 29.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 4.7 Å2 | 4.3 Å2 | 0 Å2 |
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2- | - | 5.3 Å2 | 0 Å2 |
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3- | - | - | -10 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.27 Å | 0.24 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.19 Å | 0.13 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.9→38.34 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1505 | 0 | 0 | 100 | 1605 |
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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_deg1.2 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d24 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d1.11 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.44 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.26 | 2 | X-RAY DIFFRACTION | c_scbond_it2.35 | 2 | X-RAY DIFFRACTION | c_scangle_it3.68 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.9→2.02 Å / Rfactor Rfree error: 0.015 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.294 | 362 | 9.6 % |
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Rwork | 0.253 | 3401 | - |
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obs | - | - | 98.6 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PROTEIN.PARAMPROTEIN.TOPX-RAY DIFFRACTION | 2 | WATER.PARAMWATER.TOP | | | |
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