ソフトウェア | 名称 | バージョン | 分類 |
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AMoRE | | 位相決定 | CNS | 0.5 | 精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング |
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精密化 | 解像度: 1.9→30 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 2300066.55 / 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 | 0.208 | 1137 | 8.2 % | RANDOM |
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Rwork | 0.166 | - | - | - |
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obs | 0.166 | 13909 | 95.8 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 54.57 Å2 / ksol: 0.319 e/Å3 |
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原子変位パラメータ | Biso mean: 28.6 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.76 Å2 | 2.69 Å2 | 0 Å2 |
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2- | - | 0.76 Å2 | 0 Å2 |
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3- | - | - | -1.53 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.23 Å | 0.18 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.14 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→30 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1142 | 0 | 0 | 126 | 1268 |
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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_d0.014 | | 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_deg1.9 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d23.8 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d1.16 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it2.91 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it3.74 | 2 | X-RAY DIFFRACTION | c_scbond_it5.89 | 2 | X-RAY DIFFRACTION | c_scangle_it7.93 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.9→2.02 Å / Rfactor Rfree error: 0.018 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.25 | 198 | 9.5 % |
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Rwork | 0.214 | 1876 | - |
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obs | - | - | 88 % |
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ソフトウェア | *PLUS 名称: CNS / バージョン: 0.5 / 分類: refinement |
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精密化 | *PLUS σ(F): 0 / % reflection Rfree: 8.2 % |
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溶媒の処理 | *PLUS |
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原子変位パラメータ | *PLUS Biso mean: 28.6 Å2 |
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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_angle_deg1.9 | | X-RAY DIFFRACTION | c_dihedral_angle_d | | X-RAY DIFFRACTION | c_dihedral_angle_deg23.8 | | X-RAY DIFFRACTION | c_improper_angle_d | | X-RAY DIFFRACTION | c_improper_angle_deg1.16 | | X-RAY DIFFRACTION | c_mcbond_it | 1.5 | X-RAY DIFFRACTION | c_scbond_it | 2 | X-RAY DIFFRACTION | c_mcangle_it | 2 | X-RAY DIFFRACTION | c_scangle_it | 2.5 | | | | | | | | | |
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LS精密化 シェル | *PLUS Rfactor Rfree: 0.25 / % reflection Rfree: 9.5 % / Rfactor Rwork: 0.214 |
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