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 | SCALEPACK | | データスケーリング |
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精密化 | 解像度: 2.6→6 Å / Rfactor Rfree error: 0.008 / Data cutoff high absF: 2336470.49 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 3 / σ(I): 1
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.264 | 979 | 10.1 % | RANDOM |
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Rwork | 0.223 | - | - | - |
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obs | 0.223 | 9684 | 81.4 % | - |
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all | - | 11099 | - | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 137.4 Å2 / ksol: 1.113 e/Å3 |
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原子変位パラメータ | Biso mean: 25.1 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0 Å2 | 0 Å2 |
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3- | - | - | 0 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.42 Å | 0.33 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.45 Å | 0.36 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.6→6 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2164 | 0 | 0 | 11 | 2175 |
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拘束条件 | Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.01 | 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_d24.5 | X-RAY DIFFRACTION | c_dihedral_angle_d_na | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | X-RAY DIFFRACTION | c_improper_angle_d0.92 | 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: 2.6→2.75 Å / Rfactor Rfree error: 0.034 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.294 | 76 | 10.9 % |
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Rwork | 0.257 | 623 | - |
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obs | - | - | 35.3 % |
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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.TOP | | | |
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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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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_deg24.5 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.92 | | | | |
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