ソフトウェア | 名称 | バージョン | 分類 |
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CNS | 1.1 | 精密化 | HKL-2000 | | 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 | 構造決定の手法: 分子置換 / 解像度: 3→34.07 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 254824.7 / 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 | 0.243 | 3919 | 5 % | RANDOM |
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Rwork | 0.221 | - | - | - |
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all | 0.221 | - | - | - |
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obs | 0.221 | 78160 | 96 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 27.6329 Å2 / ksol: 0.293073 e/Å3 |
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原子変位パラメータ | Biso mean: 82.5 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 5.27 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 5.27 Å2 | 0 Å2 |
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3- | - | - | -10.54 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.47 Å | 0.41 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.72 Å | 0.63 Å |
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精密化ステップ | サイクル: LAST / 解像度: 3→34.07 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 21888 | 0 | 30 | 87 | 22005 |
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拘束条件 | Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.009 | 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_deg1.4 | X-RAY DIFFRACTION | c_angle_deg_na | X-RAY DIFFRACTION | c_angle_deg_prot | X-RAY DIFFRACTION | c_dihedral_angle_d22.8 | X-RAY DIFFRACTION | c_dihedral_angle_d_na | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | X-RAY DIFFRACTION | c_improper_angle_d0.91 | 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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Refine LS restraints NCS | NCS model details: CONSTR |
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LS精密化 シェル | 解像度: 3→3.19 Å / Rfactor Rfree error: 0.017 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.412 | 567 | 4.7 % |
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Rwork | 0.376 | 11450 | - |
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obs | - | - | 89.2 % |
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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.TOPX-RAY DIFFRACTION | 3 | ION.PARAMION.TOP | | | | | |
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