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 | XDS | | データ削減 | XSCALE | | データスケーリング | MOLREP | | 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: 1X7F 解像度: 2→49.216 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.956 / WRfactor Rfree: 0.182 / WRfactor Rwork: 0.154 / SU B: 8.164 / SU ML: 0.107 / Average fsc free: 0.9644 / Average fsc work: 0.9737 / 交差検証法: FREE R-VALUE / ESU R: 0.137 / ESU R Free: 0.126 詳細: Hydrogens have been used if present in the input file
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2057 | 1343 | 5.003 % |
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Rwork | 0.1771 | 25500 | - |
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all | 0.179 | - | - |
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obs | - | 26843 | 99.985 % |
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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: 41.513 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.277 Å2 | 0 Å2 | -0 Å2 |
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2- | - | -0.277 Å2 | 0 Å2 |
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3- | - | - | 0.555 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→49.216 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2183 | 0 | 10 | 135 | 2328 |
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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_d0.007 | 0.012 | 2241 | X-RAY DIFFRACTION | r_angle_refined_deg1.464 | 1.631 | 3027 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.335 | 5 | 276 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg16.699 | 10 | 14 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.512 | 10 | 366 | X-RAY DIFFRACTION | r_dihedral_angle_6_deg15.457 | 10 | 106 | X-RAY DIFFRACTION | r_chiral_restr0.09 | 0.2 | 331 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 1698 | X-RAY DIFFRACTION | r_nbd_refined0.207 | 0.2 | 900 | X-RAY DIFFRACTION | r_nbtor_refined0.315 | 0.2 | 1553 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.134 | 0.2 | 106 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.18 | 0.2 | 60 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.137 | 0.2 | 25 | X-RAY DIFFRACTION | r_mcbond_it3.594 | 5.777 | 1107 | X-RAY DIFFRACTION | r_mcangle_it4.031 | 7.348 | 1382 | X-RAY DIFFRACTION | r_scbond_it5.735 | 6.538 | 1134 | X-RAY DIFFRACTION | r_scangle_it6.887 | 8.046 | 1645 | X-RAY DIFFRACTION | r_lrange_it8.264 | 40.57 | 3307 | | | | | | | | | | | | | | | | | | |
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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 | 0.277 | 98 | 0.312 | 1845 | 0.31 | 1943 | 0.941 | 0.937 | 100 | 0.304 | 2.052-2.108 | 0.258 | 95 | 0.263 | 1813 | 0.263 | 1908 | 0.948 | 0.953 | 100 | 0.244 | 2.108-2.169 | 0.291 | 92 | 0.219 | 1751 | 0.223 | 1843 | 0.947 | 0.968 | 100 | 0.194 | 2.169-2.236 | 0.224 | 91 | 0.206 | 1725 | 0.207 | 1816 | 0.97 | 0.972 | 100 | 0.18 | 2.236-2.309 | 0.234 | 87 | 0.193 | 1656 | 0.196 | 1744 | 0.964 | 0.975 | 99.9427 | 0.163 | 2.309-2.39 | 0.254 | 84 | 0.194 | 1601 | 0.197 | 1685 | 0.96 | 0.975 | 100 | 0.164 | 2.39-2.48 | 0.241 | 82 | 0.194 | 1560 | 0.196 | 1642 | 0.965 | 0.976 | 100 | 0.156 | 2.48-2.581 | 0.258 | 79 | 0.19 | 1500 | 0.194 | 1579 | 0.958 | 0.977 | 100 | 0.158 | 2.581-2.695 | 0.212 | 76 | 0.19 | 1434 | 0.191 | 1510 | 0.968 | 0.978 | 100 | 0.153 | 2.695-2.826 | 0.223 | 72 | 0.181 | 1371 | 0.183 | 1443 | 0.968 | 0.981 | 100 | 0.151 | 2.826-2.978 | 0.246 | 69 | 0.178 | 1316 | 0.181 | 1385 | 0.963 | 0.98 | 100 | 0.146 | 2.978-3.158 | 0.225 | 66 | 0.184 | 1242 | 0.186 | 1308 | 0.971 | 0.979 | 100 | 0.154 | 3.158-3.375 | 0.174 | 62 | 0.167 | 1179 | 0.167 | 1241 | 0.982 | 0.983 | 100 | 0.148 | 3.375-3.644 | 0.233 | 58 | 0.165 | 1102 | 0.168 | 1160 | 0.968 | 0.984 | 100 | 0.15 | 3.644-3.99 | 0.152 | 54 | 0.156 | 1026 | 0.156 | 1080 | 0.986 | 0.987 | 100 | 0.146 | 3.99-4.457 | 0.13 | 49 | 0.134 | 927 | 0.134 | 976 | 0.99 | 0.99 | 100 | 0.126 | 4.457-5.14 | 0.138 | 43 | 0.139 | 823 | 0.139 | 866 | 0.99 | 0.989 | 100 | 0.133 | 5.14-6.278 | 0.257 | 37 | 0.204 | 715 | 0.207 | 752 | 0.97 | 0.978 | 100 | 0.186 | 6.278-8.807 | 0.226 | 30 | 0.176 | 564 | 0.178 | 594 | 0.976 | 0.985 | 100 | 0.173 | 8.807-49.216 | 0.195 | 19 | 0.159 | 350 | 0.161 | 369 | 0.948 | 0.981 | 100 | 0.175 |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 3.6468 | 1.9375 | 3.0352 | 5.9761 | 4.7409 | 9.4699 | -0.0764 | 0.5226 | 0.0859 | -0.4713 | 0.0859 | 0.0594 | 0.0241 | 0.289 | -0.0095 | 0.2164 | 0.0889 | -0.046 | 0.1893 | -0.0244 | 0.1698 | -6.0139 | -20.1246 | -27.5548 | 2 | 3.4627 | -1.9567 | 0.0033 | 5.928 | 0.2148 | 1.4015 | 0.1145 | 0.0935 | 0.2183 | -0.3814 | -0.1134 | 0.5701 | -0.1811 | -0.4629 | -0.0011 | 0.1601 | 0.0672 | -0.0878 | 0.227 | -0.0634 | 0.2057 | -10.3679 | -16.9467 | -18.4911 | 3 | 1.8447 | 1.1973 | 0.1177 | 1.8811 | 0.0505 | 1.3104 | 0.0018 | 0.1807 | -0.0803 | -0.192 | 0.0374 | -0.0152 | 0.0526 | -0.0233 | -0.0392 | 0.0467 | 0.0246 | -0.0018 | 0.0371 | -0.0033 | 0.0087 | 14.8084 | -20.588 | -11.2576 | 4 | 12.2295 | 0.1506 | 2.3258 | 1.1636 | 0.1867 | 5.6647 | 0.1518 | 0.864 | -0.244 | -0.497 | -0.2987 | 0.0191 | 0.2439 | -0.1029 | 0.1468 | 0.2675 | 0.1154 | -0.0242 | 0.1711 | -0.0478 | 0.0735 | -1.8889 | -28.5513 | -24.3393 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | ALLA2 - 26 | 2 | X-RAY DIFFRACTION | 2 | ALLA27 - 106 | 3 | X-RAY DIFFRACTION | 3 | ALLA107 - 263 | 4 | X-RAY DIFFRACTION | 4 | ALLA264 - 278 | | | | | | | | |
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