ソフトウェア | 名称 | 分類 |
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AMoRE | 位相決定 | CNS | 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: 2.7→20 Å / σ(F): 0 / σ(I): 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 | 0.266 | 1508 | - | RANDOM |
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Rwork | 0.207 | - | - | - |
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obs | 0.207 | 15323 | 99.2 % | - |
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all | - | 15323 | - | - |
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原子変位パラメータ | Biso mean: 40.05 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.666 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -2.177 Å2 | 0 Å2 |
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3- | - | - | -0.489 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.49 Å | 0.41 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.45 Å | 0.21 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.7→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3200 | 0 | 44 | 145 | 3389 |
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拘束条件 | Refine-ID | タイプ | Dev ideal |
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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_deg1.45 | X-RAY DIFFRACTION | c_angle_deg_na | X-RAY DIFFRACTION | c_angle_deg_prot | X-RAY DIFFRACTION | c_dihedral_angle_d21.26 | X-RAY DIFFRACTION | c_dihedral_angle_d_na | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | X-RAY DIFFRACTION | c_improper_angle_d1.14 | X-RAY DIFFRACTION | c_improper_angle_d_na | X-RAY DIFFRACTION | c_improper_angle_d_prot | X-RAY DIFFRACTION | c_mcbond_it | X-RAY DIFFRACTION | c_mcangle_it | X-RAY DIFFRACTION | c_scbond_it | X-RAY DIFFRACTION | c_scangle_it | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.7→2.82 Å / Total num. of bins used: 8
| Rfactor | 反射数 | %反射 |
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Rfree | 0.384 | - | - |
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Rwork | 0.324 | 1626 | - |
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obs | - | - | 96.4 % |
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ソフトウェア | *PLUS 名称: CNS / 分類: refinement |
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精密化 | *PLUS 最高解像度: 2.7 Å / 最低解像度: 20 Å / σ(F): 0 |
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溶媒の処理 | *PLUS |
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原子変位パラメータ | *PLUS |
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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg21.26 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg1.14 | | | | |
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LS精密化 シェル | *PLUS 最高解像度: 2.7 Å / Rfactor Rfree: 0.384 / Rfactor Rwork: 0.324 |
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