ソフトウェア | 名称 | バージョン | 分類 |
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CNS | 1.2 | 精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | CCP4I | | 位相決定 |
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精密化 | 構造決定の手法: 単波長異常分散 開始モデル: NONE 解像度: 2.47→29.6 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 74240.38 / 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 | 0.269 | 2828 | 4.8 % | RANDOM |
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Rwork | 0.219 | - | - | - |
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obs | 0.219 | 59214 | 92.1 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 56.9666 Å2 / ksol: 0.35 e/Å3 |
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原子変位パラメータ | Biso mean: 55.4 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.74 Å2 | 0 Å2 | 4.88 Å2 |
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2- | - | -6.74 Å2 | 0 Å2 |
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3- | - | - | 6 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.41 Å | 0.32 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.48 Å | 0.47 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.47→29.6 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6647 | 0 | 0 | 76 | 6723 |
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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_d0.007 | | 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_deg1.3 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d21.5 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.86 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it5.4 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it7.72 | 2 | X-RAY DIFFRACTION | c_scbond_it8.29 | 2 | X-RAY DIFFRACTION | c_scangle_it11.68 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.47→2.62 Å / Rfactor Rfree error: 0.018 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.354 | 378 | 4.5 % |
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Rwork | 0.327 | 8021 | - |
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obs | - | - | 78.5 % |
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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 | ION.PARAMION.TOPX-RAY DIFFRACTION | 3 | WATER.PARAMWATER.TOP | | | | | |
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