ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0267精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | FFT | | 位相決定 | |
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精密化 | 構造決定の手法: フーリエ合成 開始モデル: 2ELG 解像度: 1.8→25.165 Å / Cor.coef. Fo:Fc: 0.92 / Cor.coef. Fo:Fc free: 0.911 / WRfactor Rfree: 0.446 / WRfactor Rwork: 0.329 / SU B: 3.923 / SU ML: 0.122 / Average fsc free: 0.844 / Average fsc work: 0.926 / 交差検証法: FREE R-VALUE / ESU R: 0.34 / ESU R Free: 0.245 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2831 | 83 | 4.851 % |
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Rwork | 0.2121 | 1628 | - |
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all | 0.215 | - | - |
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obs | - | 1711 | 69.98 % |
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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: 10.969 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.366 Å2 | 0 Å2 | -0 Å2 |
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2- | - | 0.149 Å2 | -0 Å2 |
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3- | - | - | 0.217 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.8→25.165 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 240 | 0 | 48 | 288 |
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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_d0.005 | 0.012 | 268 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.017 | 134 | X-RAY DIFFRACTION | r_angle_refined_deg1.901 | 1.729 | 410 | X-RAY DIFFRACTION | r_angle_other_deg0.291 | 1.574 | 314 | X-RAY DIFFRACTION | r_chiral_restr0.169 | 0.2 | 46 | X-RAY DIFFRACTION | r_gen_planes_refined0.017 | 0.02 | 150 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 48 | X-RAY DIFFRACTION | r_nbd_refined0.171 | 0.2 | 87 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.246 | 0.2 | 129 | X-RAY DIFFRACTION | r_nbtor_refined0.27 | 0.2 | 82 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.095 | 0.2 | 80 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.227 | 0.2 | 19 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.196 | 0.2 | 16 | X-RAY DIFFRACTION | r_nbd_other0.214 | 0.2 | 26 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.325 | 0.2 | 14 | X-RAY DIFFRACTION | r_scbond_it1.006 | 1.038 | 268 | X-RAY DIFFRACTION | r_scbond_other1.006 | 1.039 | 268 | X-RAY DIFFRACTION | r_scangle_it1.428 | 1.554 | 410 | X-RAY DIFFRACTION | r_scangle_other1.426 | 1.553 | 411 | X-RAY DIFFRACTION | r_lrange_it3.316 | 11.19 | 437 | X-RAY DIFFRACTION | r_lrange_other3.153 | 11.013 | 434 | | | | | | | | | | | | | | | | | | | | | |
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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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1.8-1.847 | 0.268 | 9 | 0.243 | 87 | X-RAY DIFFRACTION | 57.485 | 1.847-1.897 | 0.27 | 5 | 0.264 | 93 | X-RAY DIFFRACTION | 56.9767 | 1.897-1.952 | 0.229 | 5 | 0.227 | 86 | X-RAY DIFFRACTION | 54.8193 | 1.952-2.011 | 0.424 | 2 | 0.253 | 91 | X-RAY DIFFRACTION | 58.125 | 2.011-2.077 | 0.377 | 2 | 0.197 | 90 | X-RAY DIFFRACTION | 58.5987 | 2.077-2.149 | 0.268 | 8 | 0.267 | 79 | X-RAY DIFFRACTION | 57.2368 | 2.149-2.23 | 0.243 | 1 | 0.204 | 89 | X-RAY DIFFRACTION | 58.0645 | 2.23-2.32 | 0.594 | 2 | 0.24 | 80 | X-RAY DIFFRACTION | 64.0625 | 2.32-2.422 | 0.263 | 8 | 0.159 | 79 | X-RAY DIFFRACTION | 63.0435 | 2.422-2.539 | 0.713 | 1 | 0.244 | 93 | X-RAY DIFFRACTION | 64.3836 | 2.539-2.675 | 0.224 | 3 | 0.218 | 82 | X-RAY DIFFRACTION | 72.6496 | 2.675-2.836 | 0.399 | 3 | 0.193 | 79 | X-RAY DIFFRACTION | 73.2143 | 2.836-3.029 | 0.394 | 8 | 0.165 | 82 | X-RAY DIFFRACTION | 75.6303 | 3.029-3.267 | 0.441 | 6 | 0.192 | 84 | X-RAY DIFFRACTION | 89.1089 | 3.267-3.573 | 0.24 | 9 | 0.218 | 102 | X-RAY DIFFRACTION | 99.1071 | 3.573-3.985 | 0.305 | 1 | 0.238 | 89 | X-RAY DIFFRACTION | 100 | 3.985-4.582 | 0.55 | 2 | 0.143 | 76 | X-RAY DIFFRACTION | 100 | 4.582-5.566 | 0.189 | 4 | 0.174 | 69 | X-RAY DIFFRACTION | 100 | 5.566-7.686 | 0.546 | 2 | 0.216 | 59 | X-RAY DIFFRACTION | 100 | 7.686-10 | 0.255 | 2 | 0.244 | 38 | X-RAY DIFFRACTION | 100 |
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