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 開始モデル: MP-2 STREPTAVIDIN COMPLEX 解像度: 1.8→41.29 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 745224.08 / 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 | 0.236 | 2797 | 9.9 % | SHELLS |
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Rwork | 0.215 | - | - | - |
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obs | - | 28207 | 98.9 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 42.68 Å2 / ksol: 0.351 e/Å3 |
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原子変位パラメータ | Biso mean: 17.1 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.33 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.4 Å2 | 0 Å2 |
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3- | - | - | 1.73 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.23 Å | 0.21 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | - | 0.02 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.8→41.29 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1974 | 0 | 0 | 96 | 2070 |
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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_deg1.2 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d26.2 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.58 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.41 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.36 | 2 | X-RAY DIFFRACTION | c_scbond_it2.11 | 2 | X-RAY DIFFRACTION | c_scangle_it3.2 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.8→1.83 Å / Rfactor Rfree error: 0.023 / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.245 | 112 | 8.3 % |
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Rwork | 0.222 | 1240 | - |
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obs | - | - | 96 % |
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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 | ION.PARAMION.TOP | | | | | |
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