ソフトウェア | 名称 | バージョン | 分類 |
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CrystalClear | | データ収集 | MOLREP | | 位相決定 | REFMAC | 5.7.0032精密化 | XDS | | データ削減 | XDS | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.29→29.65 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.921 / SU B: 2.466 / SU ML: 0.066 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.037 / ESU R Free: 0.035 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2211 | 2389 | 5.1 % | RANDOM |
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Rwork | 0.18246 | - | - | - |
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all | 0.18447 | 44450 | - | - |
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obs | 0.18447 | 44450 | 97.94 % | - |
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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: 1.2 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 41.882 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 16.87 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 16.87 Å2 | 0 Å2 |
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3- | - | - | -33.75 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.29→29.65 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4320 | 0 | 20 | 78 | 4418 |
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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_d0.011 | 0.019 | 4417 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 4305 | X-RAY DIFFRACTION | r_angle_refined_deg1.498 | 1.959 | 5962 | X-RAY DIFFRACTION | r_angle_other_deg0.789 | 3 | 9884 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.525 | 5 | 600 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg32.643 | 23.837 | 172 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.092 | 15 | 748 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.163 | 15 | 34 | X-RAY DIFFRACTION | r_chiral_restr0.081 | 0.2 | 688 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 5111 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 955 | X-RAY DIFFRACTION | r_mcbond_it2.893 | 4.051 | 2397 | X-RAY DIFFRACTION | r_mcbond_other2.893 | 4.051 | 2396 | X-RAY DIFFRACTION | r_mcangle_it4.366 | 6.065 | 2989 | X-RAY DIFFRACTION | r_mcangle_other4.365 | 6.065 | 2990 | X-RAY DIFFRACTION | r_scbond_it2.93 | 4.392 | 2020 | X-RAY DIFFRACTION | r_scbond_other2.923 | 4.391 | 2017 | X-RAY DIFFRACTION | r_scangle_other4.368 | 6.456 | 2971 | X-RAY DIFFRACTION | r_long_range_B_refined6.37 | 31.715 | 4963 | X-RAY DIFFRACTION | r_long_range_B_other6.37 | 31.707 | 4954 | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.29→2.35 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.304 | 174 | - |
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Rwork | 0.227 | 3054 | - |
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obs | - | - | 92.15 % |
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