ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | 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 | | CrystalClear | | データ収集 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 3UC7 解像度: 1.33→36.85 Å / Cor.coef. Fo:Fc: 0.98 / Cor.coef. Fo:Fc free: 0.956 / WRfactor Rfree: 0.2509 / WRfactor Rwork: 0.1694 / Occupancy max: 1 / Occupancy min: 0.2 / FOM work R set: 0.8821 / SU B: 1.947 / SU ML: 0.035 / SU R Cruickshank DPI: 0.0745 / SU Rfree: 0.0706 / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.075 / ESU R Free: 0.071 / 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 | 0.1977 | 469 | 4.8 % | RANDOM |
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Rwork | 0.1355 | - | - | - |
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obs | 0.1382 | 9316 | 87.5 % | - |
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all | - | 9785 | - | - |
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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: 52.03 Å2 / Biso mean: 15.3019 Å2 / Biso min: 6.14 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.24 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.24 Å2 | 0 Å2 |
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3- | - | - | -0.49 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.33→36.85 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 453 | 0 | 8 | 102 | 563 |
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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_d0.025 | 0.021 | 510 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 375 | X-RAY DIFFRACTION | r_angle_refined_deg2.061 | 2.017 | 695 | X-RAY DIFFRACTION | r_angle_other_deg1.153 | 3 | 900 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.241 | 5 | 62 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg27.495 | 22 | 20 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.681 | 15 | 52 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.735 | 15 | 5 | X-RAY DIFFRACTION | r_chiral_restr0.123 | 0.2 | 60 | X-RAY DIFFRACTION | r_gen_planes_refined0.011 | 0.023 | 562 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 96 | X-RAY DIFFRACTION | r_mcbond_it3.129 | 4 | 340 | X-RAY DIFFRACTION | r_mcbond_other2.281 | 4 | 134 | X-RAY DIFFRACTION | r_mcangle_it4.147 | 6 | 529 | X-RAY DIFFRACTION | r_scbond_it5.175 | 6 | 170 | X-RAY DIFFRACTION | r_scangle_it6.345 | 10 | 165 | X-RAY DIFFRACTION | r_rigid_bond_restr2.579 | 3 | 885 | X-RAY DIFFRACTION | r_sphericity_free11.306 | 3 | 104 | X-RAY DIFFRACTION | r_sphericity_bonded4.586 | 3 | 870 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.33→1.36 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.012 | 16 | - |
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Rwork | 0.788 | 238 | - |
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all | - | 254 | - |
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obs | - | - | 31.55 % |
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