ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0258精密化 | XDS | | データ削減 | Aimless | | データスケーリング | PHASER | | 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: 0.918→25.75 Å / Cor.coef. Fo:Fc: 0.983 / Cor.coef. Fo:Fc free: 0.982 / WRfactor Rfree: 0.128 / WRfactor Rwork: 0.116 / Average fsc free: 0.9567 / Average fsc work: 0.9589 / 交差検証法: FREE R-VALUE / ESU R: 0.019 / ESU R Free: 0.018 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1294 | 1726 | 4.965 % |
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Rwork | 0.1184 | 33040 | - |
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all | 0.119 | - | - |
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obs | - | 34766 | 99.94 % |
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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: BABINET MODEL PLUS MASK |
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原子変位パラメータ | Biso mean: 12.556 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.2 Å2 | -0 Å2 | -0 Å2 |
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2- | - | 0.05 Å2 | -0 Å2 |
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3- | - | - | -0.251 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 0.918→25.75 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 492 | 3 | 128 | 623 |
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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_d0.019 | 0.011 | 677 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 304 | X-RAY DIFFRACTION | r_angle_refined_deg2.749 | 1.281 | 1048 | X-RAY DIFFRACTION | r_angle_other_deg2.446 | 3 | 724 | X-RAY DIFFRACTION | r_chiral_restr0.157 | 0.2 | 120 | X-RAY DIFFRACTION | r_gen_planes_refined0.035 | 0.02 | 354 | X-RAY DIFFRACTION | r_gen_planes_other0.032 | 0.02 | 180 | X-RAY DIFFRACTION | r_nbd_refined0.423 | 0.2 | 99 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.252 | 0.2 | 335 | X-RAY DIFFRACTION | r_nbtor_refined0.246 | 0.2 | 190 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.094 | 0.2 | 104 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.272 | 0.2 | 80 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_other0.012 | 0.2 | 1 | X-RAY DIFFRACTION | r_metal_ion_refined0.036 | 0.2 | 2 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.19 | 0.2 | 34 | X-RAY DIFFRACTION | r_nbd_other0.227 | 0.2 | 74 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.325 | 0.2 | 43 | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined0.006 | 0.2 | 1 | X-RAY DIFFRACTION | r_scbond_it1.695 | 1.182 | 675 | X-RAY DIFFRACTION | r_scbond_other1.693 | 1.182 | 672 | X-RAY DIFFRACTION | r_scangle_it2.154 | 1.786 | 1047 | X-RAY DIFFRACTION | r_scangle_other2.154 | 1.786 | 1046 | X-RAY DIFFRACTION | r_lrange_it1.976 | 12.516 | 888 | X-RAY DIFFRACTION | r_lrange_other1.876 | 11.711 | 853 | X-RAY DIFFRACTION | r_rigid_bond_restr8.598 | 3 | 978 | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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0.918-0.942 | 0.36 | 130 | 0.336 | 2422 | X-RAY DIFFRACTION | 99.6486 | 0.942-0.967 | 0.247 | 104 | 0.256 | 2374 | X-RAY DIFFRACTION | 99.9597 | 0.967-0.995 | 0.236 | 132 | 0.198 | 2272 | X-RAY DIFFRACTION | 99.9584 | 0.995-1.026 | 0.149 | 102 | 0.15 | 2212 | X-RAY DIFFRACTION | 100 | 1.026-1.06 | 0.13 | 100 | 0.119 | 2174 | X-RAY DIFFRACTION | 100 | 1.06-1.097 | 0.123 | 112 | 0.089 | 2101 | X-RAY DIFFRACTION | 100 | 1.097-1.138 | 0.114 | 115 | 0.085 | 1997 | X-RAY DIFFRACTION | 100 | 1.138-1.185 | 0.106 | 122 | 0.085 | 1934 | X-RAY DIFFRACTION | 99.9514 | 1.185-1.237 | 0.104 | 109 | 0.085 | 1862 | X-RAY DIFFRACTION | 99.8986 | 1.237-1.297 | 0.106 | 88 | 0.093 | 1794 | X-RAY DIFFRACTION | 99.9469 | 1.297-1.367 | 0.121 | 83 | 0.096 | 1684 | X-RAY DIFFRACTION | 100 | 1.367-1.45 | 0.122 | 73 | 0.093 | 1627 | X-RAY DIFFRACTION | 100 | 1.45-1.55 | 0.11 | 88 | 0.084 | 1542 | X-RAY DIFFRACTION | 100 | 1.55-1.674 | 0.097 | 75 | 0.087 | 1407 | X-RAY DIFFRACTION | 100 | 1.674-1.833 | 0.114 | 70 | 0.092 | 1324 | X-RAY DIFFRACTION | 100 | 1.833-2.049 | 0.112 | 57 | 0.109 | 1196 | X-RAY DIFFRACTION | 100 | 2.049-2.364 | 0.12 | 59 | 0.13 | 1062 | X-RAY DIFFRACTION | 99.9109 | 2.364-2.891 | 0.134 | 49 | 0.148 | 907 | X-RAY DIFFRACTION | 100 | 2.891-4.071 | 0.127 | 32 | 0.129 | 721 | X-RAY DIFFRACTION | 99.8674 | 4.071-25.75 | 0.2 | 26 | 0.163 | 428 | X-RAY DIFFRACTION | 99.1266 |
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