ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0253精密化 | XDS | | データ削減 | XSCALE | | 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 開始モデル: 5WV7 解像度: 1.837→37.8 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.929 / SU B: 1.111 / SU ML: 0.033 / 交差検証法: FREE R-VALUE / ESU R: 0.095 / ESU R Free: 0.105 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1927 | 361 | 4.949 % |
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Rwork | 0.1415 | 6934 | - |
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all | 0.144 | - | - |
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obs | - | 7295 | 98.835 % |
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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 BULK SOLVENT |
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原子変位パラメータ | Biso mean: 43.764 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.012 Å2 | -0 Å2 | -0 Å2 |
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2- | - | 0.012 Å2 | -0 Å2 |
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3- | - | - | -0.024 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.837→37.8 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 568 | 22 | 0 | 590 |
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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_d0.014 | 0.011 | 660 | X-RAY DIFFRACTION | r_bond_other_d0.003 | 0.02 | 332 | X-RAY DIFFRACTION | r_angle_refined_deg1.741 | 1.22 | 1012 | X-RAY DIFFRACTION | r_angle_other_deg1.383 | 3 | 776 | X-RAY DIFFRACTION | r_chiral_restr0.152 | 0.2 | 84 | X-RAY DIFFRACTION | r_gen_planes_refined0.013 | 0.02 | 374 | X-RAY DIFFRACTION | r_gen_planes_other0.002 | 0.02 | 169 | X-RAY DIFFRACTION | r_nbd_refined0.084 | 0.2 | 50 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.211 | 0.2 | 352 | X-RAY DIFFRACTION | r_nbtor_refined0.269 | 0.2 | 214 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.058 | 0.2 | 126 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.035 | 0.2 | 6 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.153 | 0.2 | 15 | X-RAY DIFFRACTION | r_nbd_other0.251 | 0.2 | 79 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.476 | 0.2 | 1 | X-RAY DIFFRACTION | r_scbond_it1.855 | 4.371 | 660 | X-RAY DIFFRACTION | r_scbond_other1.856 | 4.392 | 661 | X-RAY DIFFRACTION | r_scangle_it2.47 | 6.501 | 1012 | X-RAY DIFFRACTION | r_scangle_other2.469 | 6.522 | 1013 | X-RAY DIFFRACTION | r_lrange_it5.787 | 39.678 | 880 | X-RAY DIFFRACTION | r_lrange_other5.784 | 39.909 | 881 | | | | | | | | | | | | | | | | | | | | | |
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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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1.837-1.885 | 0.192 | 29 | 0.142 | 453 | X-RAY DIFFRACTION | 90.9434 | 1.885-1.936 | 0.542 | 28 | 0.433 | 484 | X-RAY DIFFRACTION | 99.2248 | 1.936-1.992 | 0.145 | 23 | 0.126 | 485 | X-RAY DIFFRACTION | 99.8035 | 1.992-2.053 | 0.131 | 27 | 0.099 | 453 | X-RAY DIFFRACTION | 100 | 2.053-2.12 | 0.132 | 21 | 0.094 | 448 | X-RAY DIFFRACTION | 100 | 2.12-2.195 | 0.091 | 23 | 0.078 | 442 | X-RAY DIFFRACTION | 100 | 2.195-2.277 | 0.089 | 22 | 0.066 | 425 | X-RAY DIFFRACTION | 100 | 2.277-2.37 | 0.164 | 20 | 0.108 | 403 | X-RAY DIFFRACTION | 99.7642 | 2.37-2.475 | 0.109 | 23 | 0.115 | 396 | X-RAY DIFFRACTION | 99.7619 | 2.475-2.595 | 0.133 | 16 | 0.089 | 377 | X-RAY DIFFRACTION | 100 | 2.595-2.735 | 0.072 | 19 | 0.079 | 359 | X-RAY DIFFRACTION | 99.7361 | 2.735-2.899 | 0.085 | 18 | 0.076 | 333 | X-RAY DIFFRACTION | 99.1525 | 2.899-3.098 | 0.137 | 9 | 0.091 | 324 | X-RAY DIFFRACTION | 97.9412 | 3.098-3.345 | 0.138 | 16 | 0.132 | 311 | X-RAY DIFFRACTION | 99.6951 | 3.345-3.661 | 0.131 | 10 | 0.126 | 284 | X-RAY DIFFRACTION | 99.3243 | 3.661-4.088 | 0.107 | 15 | 0.109 | 258 | X-RAY DIFFRACTION | 98.913 | 4.088-4.712 | 0.071 | 14 | 0.076 | 233 | X-RAY DIFFRACTION | 98.4064 | 4.712-5.748 | 0.152 | 15 | 0.109 | 195 | X-RAY DIFFRACTION | 99.5261 | 5.748-8.037 | 0.31 | 5 | 0.242 | 166 | X-RAY DIFFRACTION | 97.7143 | 8.037-37.8 | 2.035 | 8 | 0.656 | 105 | X-RAY DIFFRACTION | 95.7627 |
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