ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0352精密化 | REFMAC | 5.8.0352精密化 | DIALS | | 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 開始モデル: 7OMW 解像度: 2→54.018 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.936 / WRfactor Rfree: 0.229 / WRfactor Rwork: 0.176 / SU B: 14.808 / SU ML: 0.187 / Average fsc free: 0.9349 / Average fsc work: 0.947 / 交差検証法: FREE R-VALUE / ESU R: 0.179 / ESU R Free: 0.169 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2483 | 792 | 4.468 % |
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Rwork | 0.1957 | 16934 | - |
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all | 0.198 | - | - |
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obs | - | 17726 | 99.73 % |
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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: 42.664 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.952 Å2 | 0.476 Å2 | 0 Å2 |
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2- | - | 0.952 Å2 | -0 Å2 |
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3- | - | - | -3.089 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→54.018 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1704 | 0 | 60 | 131 | 1895 |
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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_d0.004 | 0.012 | 1807 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.016 | 1549 | X-RAY DIFFRACTION | r_angle_refined_deg1.171 | 1.66 | 2454 | X-RAY DIFFRACTION | r_angle_other_deg0.375 | 1.559 | 3622 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.571 | 5 | 207 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg6.288 | 5 | 11 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.151 | 10 | 288 | X-RAY DIFFRACTION | r_dihedral_angle_6_deg15.959 | 10 | 95 | X-RAY DIFFRACTION | r_chiral_restr0.053 | 0.2 | 263 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 2032 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 369 | X-RAY DIFFRACTION | r_nbd_refined0.205 | 0.2 | 374 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.19 | 0.2 | 1475 | X-RAY DIFFRACTION | r_nbtor_refined0.182 | 0.2 | 877 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.078 | 0.2 | 914 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.191 | 0.2 | 134 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_other0.025 | 0.2 | 2 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.189 | 0.2 | 23 | X-RAY DIFFRACTION | r_nbd_other0.214 | 0.2 | 38 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.174 | 0.2 | 10 | X-RAY DIFFRACTION | r_mcbond_it2.197 | 3.664 | 831 | X-RAY DIFFRACTION | r_mcbond_other2.19 | 3.662 | 830 | X-RAY DIFFRACTION | r_mcangle_it3.433 | 5.485 | 1037 | X-RAY DIFFRACTION | r_mcangle_other3.434 | 5.486 | 1038 | X-RAY DIFFRACTION | r_scbond_it2.392 | 3.891 | 976 | X-RAY DIFFRACTION | r_scbond_other2.391 | 3.89 | 977 | X-RAY DIFFRACTION | r_scangle_it3.848 | 5.731 | 1417 | X-RAY DIFFRACTION | r_scangle_other3.846 | 5.731 | 1418 | X-RAY DIFFRACTION | r_lrange_it6.294 | 50.409 | 2120 | X-RAY DIFFRACTION | r_lrange_other6.254 | 50.218 | 2097 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Rfactor all | Num. reflection all | Fsc free | Fsc work | % reflection obs (%) | WRfactor Rwork |
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2-2.052 | 0.428 | 43 | 0.369 | 1222 | 0.371 | 1270 | 0.86 | 0.862 | 99.6063 | 0.37 | 2.052-2.108 | 0.406 | 55 | 0.345 | 1204 | 0.347 | 1262 | 0.876 | 0.884 | 99.7623 | 0.344 | 2.108-2.169 | 0.338 | 56 | 0.313 | 1170 | 0.314 | 1229 | 0.903 | 0.907 | 99.7559 | 0.305 | 2.169-2.236 | 0.37 | 39 | 0.299 | 1150 | 0.301 | 1189 | 0.876 | 0.924 | 100 | 0.296 | 2.236-2.309 | 0.281 | 56 | 0.282 | 1095 | 0.282 | 1154 | 0.949 | 0.938 | 99.74 | 0.275 | 2.309-2.39 | 0.306 | 40 | 0.273 | 1074 | 0.274 | 1117 | 0.938 | 0.943 | 99.7314 | 0.263 | 2.39-2.48 | 0.332 | 40 | 0.263 | 1044 | 0.265 | 1085 | 0.928 | 0.95 | 99.9078 | 0.252 | 2.48-2.581 | 0.336 | 48 | 0.241 | 1001 | 0.245 | 1050 | 0.93 | 0.957 | 99.9048 | 0.228 | 2.581-2.695 | 0.222 | 51 | 0.22 | 958 | 0.22 | 1011 | 0.963 | 0.967 | 99.8022 | 0.206 | 2.695-2.826 | 0.308 | 58 | 0.21 | 888 | 0.216 | 947 | 0.938 | 0.969 | 99.8944 | 0.195 | 2.826-2.979 | 0.341 | 45 | 0.231 | 856 | 0.236 | 906 | 0.935 | 0.966 | 99.4481 | 0.217 | 2.979-3.159 | 0.237 | 64 | 0.21 | 801 | 0.212 | 865 | 0.967 | 0.972 | 100 | 0.2 | 3.159-3.376 | 0.311 | 26 | 0.187 | 802 | 0.191 | 828 | 0.941 | 0.979 | 100 | 0.178 | 3.376-3.646 | 0.237 | 45 | 0.177 | 725 | 0.18 | 775 | 0.95 | 0.985 | 99.3548 | 0.167 | 3.646-3.992 | 0.171 | 47 | 0.152 | 656 | 0.153 | 706 | 0.98 | 0.986 | 99.5751 | 0.147 | 3.992-4.46 | 0.154 | 18 | 0.115 | 640 | 0.116 | 658 | 0.98 | 0.992 | 100 | 0.107 | 4.46-5.144 | 0.152 | 12 | 0.126 | 562 | 0.127 | 574 | 0.992 | 0.992 | 100 | 0.118 | 5.144-6.286 | 0.224 | 26 | 0.145 | 472 | 0.149 | 502 | 0.975 | 0.989 | 99.2032 | 0.137 | 6.286-8.83 | 0.125 | 15 | 0.129 | 375 | 0.129 | 394 | 0.99 | 0.99 | 98.9848 | 0.123 | 8.83-54.018 | 0.206 | 8 | 0.152 | 239 | 0.153 | 252 | 0.958 | 0.986 | 98.0159 | 0.148 |
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精密化 TLS | 手法: refined / Origin x: -27.8557 Å / Origin y: 13.0148 Å / Origin z: -8.8853 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.1889 Å2 | -0.0454 Å2 | 0.0033 Å2 | - | 0.0662 Å2 | -0.0095 Å2 | - | - | 0.0032 Å2 |
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L | 0.165 °2 | 0.0854 °2 | 0.4002 °2 | - | 0.7753 °2 | 0.0689 °2 | - | - | 1.02 °2 |
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S | 0.0133 Å ° | -0.0273 Å ° | 0.0203 Å ° | 0.0541 Å ° | -0.0668 Å ° | 0.0084 Å ° | -0.0502 Å ° | -0.0499 Å ° | 0.0535 Å ° |
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精密化 TLSグループ | Selection: ALL |
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