ソフトウェア | 名称 | バージョン | 分類 |
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CNS | 1 | 精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | AMoRE | | 位相決定 |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 1ema 解像度: 1.8→17.44 Å / Rfactor Rfree error: 0.007 / Data cutoff high absF: 493845.43 / Data cutoff high rms absF: 493845.43 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.222 | 994 | 4.9 % | RANDOM |
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Rwork | 0.197 | - | - | - |
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obs | 0.197 | 20447 | 93.8 % | - |
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all | - | 21947 | - | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 20.5896 Å2 / ksol: 0.35782 e/Å3 |
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原子変位パラメータ | Biso mean: 17.4 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -5.18 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.81 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 | 0.24 Å | 0.2 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.23 Å | 0.15 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.8→17.44 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1857 | 0 | 0 | 293 | 2150 |
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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_d0.011 | | 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_deg1.6 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d28.2 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d1.33 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.11 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.6 | 2 | X-RAY DIFFRACTION | c_scbond_it1.89 | 2 | X-RAY DIFFRACTION | c_scangle_it2.86 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.8→1.91 Å / Rfactor Rfree error: 0.028 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.341 | 148 | 5.1 % |
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Rwork | 0.289 | 2772 | - |
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obs | - | - | 81.9 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PROTEIN.GFP.PARAMPROTEIN.GFP.TOPX-RAY DIFFRACTION | 2 | WATER_REP.PARAMWATER.TOP | | | |
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