ソフトウェア | 名称 | 分類 |
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CNS | 精密化 | DENZO | データ削減 | SCALEPACK | データスケーリング | CNS | 位相決定 |
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精密化 | 解像度: 2.5→44.95 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 622143.8 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.301 | 4048 | 10.1 % | RANDOM |
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Rwork | 0.241 | - | - | - |
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obs | 0.241 | 40192 | 95.3 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 53.21 Å2 / ksol: 0.354 e/Å3 |
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原子変位パラメータ | Biso mean: 59.2 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -2.21 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -2.21 Å2 | 0 Å2 |
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3- | - | - | 4.42 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.5 Å | 0.38 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.64 Å | 0.46 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.5→44.95 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4422 | 0 | 0 | 63 | 4485 |
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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_deg1.7 | | 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_d1.1 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it6.09 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it8.41 | 2 | X-RAY DIFFRACTION | c_scbond_it8.73 | 2 | X-RAY DIFFRACTION | c_scangle_it10.8 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.5→2.66 Å / Rfactor Rfree error: 0.017 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.41 | 607 | 9.9 % |
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Rwork | 0.349 | 5511 | - |
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obs | - | - | 88.9 % |
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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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