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 | XDS | | 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: 1.68→29.285 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.942 / SU B: 3.544 / SU ML: 0.067 / 交差検証法: FREE R-VALUE / ESU R: 0.101 / ESU R Free: 0.102 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2098 | 1954 | 4.987 % |
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Rwork | 0.1711 | 37230 | - |
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all | 0.173 | - | - |
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obs | - | 39184 | 99.964 % |
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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: 22.911 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.191 Å2 | -0 Å2 | 0 Å2 |
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2- | - | 0.191 Å2 | 0 Å2 |
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3- | - | - | -0.382 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.68→29.285 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2631 | 0 | 6 | 320 | 2957 |
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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_d0.006 | 0.013 | 2750 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.015 | 2594 | X-RAY DIFFRACTION | r_angle_refined_deg1.426 | 1.627 | 3761 | X-RAY DIFFRACTION | r_angle_other_deg1.271 | 1.581 | 5953 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.215 | 5 | 362 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.281 | 23.409 | 132 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.696 | 15 | 434 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg12.011 | 15 | 14 | X-RAY DIFFRACTION | r_chiral_restr0.058 | 0.2 | 360 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 3224 | X-RAY DIFFRACTION | r_gen_planes_other0.002 | 0.02 | 624 | X-RAY DIFFRACTION | r_nbd_refined0.188 | 0.2 | 409 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.17 | 0.2 | 2245 | X-RAY DIFFRACTION | r_nbtor_refined0.144 | 0.2 | 1261 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.07 | 0.2 | 1258 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.188 | 0.2 | 201 | X-RAY DIFFRACTION | r_metal_ion_refined0.176 | 0.2 | 6 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.274 | 0.2 | 13 | X-RAY DIFFRACTION | r_nbd_other0.163 | 0.2 | 31 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.137 | 0.2 | 19 | X-RAY DIFFRACTION | r_mcbond_it1.45 | 1.372 | 1433 | X-RAY DIFFRACTION | r_mcbond_other1.43 | 1.37 | 1432 | X-RAY DIFFRACTION | r_mcangle_it2.392 | 2.046 | 1800 | X-RAY DIFFRACTION | r_mcangle_other2.392 | 2.047 | 1801 | X-RAY DIFFRACTION | r_scbond_it1.856 | 1.621 | 1317 | X-RAY DIFFRACTION | r_scbond_other1.855 | 1.624 | 1318 | X-RAY DIFFRACTION | r_scangle_it2.952 | 2.331 | 1961 | X-RAY DIFFRACTION | r_scangle_other2.951 | 2.334 | 1962 | X-RAY DIFFRACTION | r_lrange_it5.745 | 17.665 | 2908 | X-RAY DIFFRACTION | r_lrange_other5.536 | 16.69 | 2818 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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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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1.68-1.724 | 0.247 | 143 | 0.198 | 2713 | X-RAY DIFFRACTION | 100 | 1.724-1.771 | 0.218 | 140 | 0.205 | 2595 | X-RAY DIFFRACTION | 100 | 1.771-1.822 | 0.249 | 144 | 0.191 | 2530 | X-RAY DIFFRACTION | 100 | 1.822-1.878 | 0.227 | 150 | 0.182 | 2459 | X-RAY DIFFRACTION | 100 | 1.878-1.94 | 0.201 | 94 | 0.182 | 2448 | X-RAY DIFFRACTION | 100 | 1.94-2.008 | 0.208 | 116 | 0.179 | 2357 | X-RAY DIFFRACTION | 100 | 2.008-2.083 | 0.235 | 132 | 0.169 | 2264 | X-RAY DIFFRACTION | 100 | 2.083-2.168 | 0.184 | 119 | 0.165 | 2138 | X-RAY DIFFRACTION | 100 | 2.168-2.265 | 0.208 | 106 | 0.166 | 2117 | X-RAY DIFFRACTION | 100 | 2.265-2.375 | 0.194 | 98 | 0.154 | 2023 | X-RAY DIFFRACTION | 100 | 2.375-2.503 | 0.237 | 85 | 0.178 | 1930 | X-RAY DIFFRACTION | 100 | 2.503-2.655 | 0.209 | 95 | 0.173 | 1822 | X-RAY DIFFRACTION | 100 | 2.655-2.838 | 0.223 | 89 | 0.17 | 1716 | X-RAY DIFFRACTION | 100 | 2.838-3.065 | 0.199 | 79 | 0.168 | 1614 | X-RAY DIFFRACTION | 100 | 3.065-3.357 | 0.207 | 97 | 0.172 | 1494 | X-RAY DIFFRACTION | 100 | 3.357-3.752 | 0.214 | 85 | 0.163 | 1349 | X-RAY DIFFRACTION | 100 | 3.752-4.33 | 0.199 | 56 | 0.157 | 1221 | X-RAY DIFFRACTION | 100 | 4.33-5.297 | 0.162 | 61 | 0.146 | 1059 | X-RAY DIFFRACTION | 100 | 5.297-7.466 | 0.186 | 40 | 0.187 | 860 | X-RAY DIFFRACTION | 100 | 7.466-29.285 | 0.323 | 25 | 0.205 | 521 | X-RAY DIFFRACTION | 97.5 |
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精密化 TLS | 手法: refined / Origin x: 4.6912 Å / Origin y: 19.3786 Å / Origin z: 277.8545 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0241 Å2 | 0.0033 Å2 | 0.0078 Å2 | - | 0.0135 Å2 | 0.0015 Å2 | - | - | 0.0335 Å2 |
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L | 0.5947 °2 | -0.0882 °2 | 0.2838 °2 | - | 2.3012 °2 | 0.4117 °2 | - | - | 0.7366 °2 |
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S | -0.0007 Å ° | 0.0648 Å ° | 0.079 Å ° | -0.1529 Å ° | -0.0598 Å ° | 0.0811 Å ° | -0.0699 Å ° | -0.0254 Å ° | 0.0606 Å ° |
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精密化 TLSグループ | Selection: ALL / Selection details: { AAA|31-392 } |
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