ソフトウェア | 名称 | バージョン | 分類 | NB |
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XSCALE | | データスケーリング | | MOLREP | | 位相決定 | | REFMAC | | 精密化 | | PDB_EXTRACT | 3.1 | データ抽出 | | ADSC | Quantumデータ収集 | | XDS | | データ削減 | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.25→20 Å / Cor.coef. Fo:Fc: 0.982 / Cor.coef. Fo:Fc free: 0.973 / WRfactor Rfree: 0.16 / WRfactor Rwork: 0.119 / Occupancy max: 1 / Occupancy min: 0 / FOM work R set: 0.926 / SU B: 1.179 / SU ML: 0.024 / SU R Cruickshank DPI: 0.043 / SU Rfree: 0.043 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.043 / ESU R Free: 0.043 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES: REFINED INDIVIDUALLY
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.157 | 3545 | 5 % | RANDOM |
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Rwork | 0.118 | - | - | - |
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obs | 0.12 | 70912 | 100 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso max: 96.46 Å2 / Biso mean: 19.68 Å2 / Biso min: 5.69 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.3 Å2 | 0.09 Å2 | 0.08 Å2 |
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2- | - | -0.03 Å2 | 0.01 Å2 |
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3- | - | - | -0.19 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.057 Å | 0.128 Å |
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Luzzati sigma a | 0.058 Å | 0.048 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.25→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2564 | 0 | 69 | 306 | 2939 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.023 | 0.022 | 2912 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 1905 | X-RAY DIFFRACTION | r_angle_refined_deg2.286 | 1.971 | 4025 | X-RAY DIFFRACTION | r_angle_other_deg1.24 | 3 | 4671 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.406 | 5 | 401 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.659 | 23.923 | 130 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.176 | 15 | 446 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.203 | 15 | 18 | X-RAY DIFFRACTION | r_chiral_restr0.285 | 0.2 | 456 | X-RAY DIFFRACTION | r_gen_planes_refined0.012 | 0.02 | 3364 | X-RAY DIFFRACTION | r_gen_planes_other0.004 | 0.02 | 614 | X-RAY DIFFRACTION | r_mcbond_it2.488 | 1.5 | 1811 | X-RAY DIFFRACTION | r_mcbond_other0.865 | 1.5 | 724 | X-RAY DIFFRACTION | r_mcangle_it3.516 | 2 | 2933 | X-RAY DIFFRACTION | r_scbond_it5.065 | 3 | 1101 | X-RAY DIFFRACTION | r_scangle_it6.8 | 4.5 | 1067 | X-RAY DIFFRACTION | r_rigid_bond_restr2.258 | 3 | 4817 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.25→1.282 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.219 | 159 | - |
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Rwork | 0.17 | 3026 | - |
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all | - | 3185 | - |
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obs | - | - | 100 % |
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