ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0019精密化 | HKL-2000 | | データ収集 | HKL-2000 | | データ削減 | HKL-2000 | | 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: 1TUA 解像度: 2.3→47.84 Å / Cor.coef. Fo:Fc: 0.931 / Cor.coef. Fo:Fc free: 0.908 / SU B: 14.503 / SU ML: 0.173 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.319 / ESU R Free: 0.237 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.26258 | 467 | 4.9 % | RANDOM |
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Rwork | 0.22756 | - | - | - |
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obs | 0.22926 | 9135 | 98.18 % | - |
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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: 1.4 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 25.972 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.26 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 1.33 Å2 | 0 Å2 |
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3- | - | - | -3.59 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.3→47.84 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1320 | 0 | 0 | 20 | 1340 |
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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_d0.016 | 0.022 | 1336 | X-RAY DIFFRACTION | r_angle_refined_deg1.466 | 1.984 | 1793 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.997 | 5 | 164 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.636 | 22.364 | 55 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg17.835 | 15 | 271 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.369 | 15 | 16 | X-RAY DIFFRACTION | r_chiral_restr0.099 | 0.2 | 207 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 956 | X-RAY DIFFRACTION | r_nbd_refined0.213 | 0.2 | 609 | X-RAY DIFFRACTION | r_nbtor_refined0.301 | 0.2 | 915 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.144 | 0.2 | 49 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.177 | 0.2 | 28 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.208 | 0.2 | 4 | X-RAY DIFFRACTION | r_mcbond_it0.839 | 1.5 | 858 | X-RAY DIFFRACTION | r_mcangle_it1.374 | 2 | 1332 | X-RAY DIFFRACTION | r_scbond_it2.223 | 3 | 550 | X-RAY DIFFRACTION | r_scangle_it3.574 | 4.5 | 461 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.3→2.36 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.325 | 42 | - |
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Rwork | 0.263 | 631 | - |
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obs | - | - | 95.19 % |
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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 | 21.1602 | 16.2043 | 1.186 | 14.2383 | 0.6711 | 5.1546 | 0.1204 | -0.4035 | 0.4743 | -0.0498 | -0.4328 | 0.1573 | -0.9645 | -0.391 | 0.3124 | 0.142 | 0.063 | 0.0511 | 0.0747 | 0.0049 | 0.0747 | 15.9735 | 8.3291 | -4.0481 | 2 | 3.5893 | 2.2351 | 3.3741 | 5.4381 | -1.653 | 6.6549 | -0.2904 | -0.0151 | -0.1326 | 0.4399 | -0.1863 | 0.6286 | 0.5455 | -0.9354 | 0.4767 | 0.1319 | -0.0814 | 0.1206 | 0.198 | -0.0697 | 0.0766 | 8.6899 | -6.5575 | -8.5528 | 3 | 16.0863 | 12.6489 | -0.2778 | 18.3932 | 1.9283 | 6.9505 | 0.4469 | -0.537 | -0.7648 | 0.9086 | -0.3225 | -0.8246 | 1.28 | 0.2832 | -0.1244 | 0.4036 | 0.0759 | -0.033 | 0.0669 | 0.0623 | -0.0334 | 19.9516 | -10.1559 | -2.5647 | 4 | 8.8206 | -1.4306 | -1.425 | 2.475 | -0.996 | 3.9853 | -0.0541 | -0.5985 | -0.0073 | 0.343 | -0.2883 | 0.0276 | 0.4606 | 0.5096 | 0.3423 | 0.1763 | 0.0381 | 0.0406 | 0.1142 | 0.0204 | 0.0281 | 20.7644 | -1.8852 | -2.6104 | 5 | 27.0378 | -8.0604 | -4.7673 | 10.9709 | 6.7819 | 4.1946 | 0.3535 | -1.0905 | -0.3706 | 0.6786 | -0.1851 | 0.3634 | -0.1578 | -0.0255 | -0.1684 | 0.1526 | -0.0821 | 0.0631 | 0.3277 | -0.0296 | -0.0375 | 5.8046 | -1.4462 | -2.7243 | 6 | 8.7721 | 1.4367 | -3.1154 | 1.772 | -1.1168 | 3.5369 | 0.1101 | -0.3931 | -0.4 | 0.3264 | -0.2769 | -0.2074 | -0.0576 | 0.2336 | 0.1668 | 0.204 | 0.0218 | -0.0239 | 0.1172 | 0.0296 | 0.055 | 24.4585 | 5.4278 | -2.8188 | 7 | 3.271 | 3.8546 | 1.6858 | 4.8153 | 2.247 | 1.6601 | -0.0748 | 0.1575 | 0.1712 | 0.0371 | 0.0506 | 0.0144 | 0.0042 | -0.0962 | 0.0242 | 0.1378 | 0.0376 | 0.0107 | 0.1195 | 0.005 | 0.0903 | 19.6381 | 2.7651 | -11.3924 | 8 | 7.3986 | 2.239 | -0.3766 | 2.3661 | 1.2959 | 5.9289 | 0.0597 | 0.0182 | -0.1593 | 0.3235 | -0.0651 | -0.0919 | 0.5201 | 0.0079 | 0.0054 | 0.1668 | 0.0097 | -0.0098 | 0.0326 | -0.0039 | 0.0718 | 19.0176 | -6.3882 | -16.0548 | 9 | 9.4645 | 0.1898 | 2.512 | 0.7083 | 1.6161 | 4.1464 | 0.0594 | 0.2766 | 0.0915 | 0.0497 | -0.1633 | -0.0093 | -0.5128 | -0.0058 | 0.1039 | 0.141 | 0.0057 | -0.0161 | 0.0807 | 0.0123 | 0.0646 | 17.1925 | 2.3173 | -21.83 | 10 | 0.0887 | -0.0601 | 0.1885 | 0.0412 | -0.2002 | 12.8682 | 0.52 | -0.3478 | 0.7974 | -1.5928 | -1.2476 | 0.629 | -0.7731 | -2.4025 | 0.7276 | -0.0993 | 0.1077 | -0.2162 | 0.5704 | -0.1119 | 0.394 | 1.0877 | -1.9371 | -30.3512 | 11 | 18.8525 | -12.4305 | -3.5166 | 12.768 | 5.7382 | 3.4923 | 0.088 | 0.0107 | -0.5054 | -0.0707 | -0.2441 | 0.9878 | 0.5332 | -0.5082 | 0.1561 | 0.0845 | -0.1039 | -0.001 | 0.1646 | -0.021 | 0.075 | 7.3262 | -11.3069 | -31.8756 | 12 | 10.2711 | 10.3474 | 3.4557 | 10.9254 | 4.3432 | 2.6447 | 0.1707 | -0.1645 | -0.1005 | 0.3028 | -0.1385 | -0.2408 | 0.0766 | -0.0355 | -0.0323 | 0.1859 | 0.0294 | -0.028 | 0.0856 | -0.0102 | 0.0497 | 17.4281 | -11.2522 | -32.0259 | 13 | 0.9244 | -0.4114 | -0.7894 | 0.9722 | -0.6359 | 6.685 | -0.0476 | -0.0431 | 0.0403 | -0.2568 | -0.1255 | 0.0302 | -0.1555 | -0.3401 | 0.1731 | 0.1222 | -0.0016 | -0.0118 | 0.1026 | -0.0239 | 0.0678 | 16.4558 | -2.5914 | -25.4277 | 14 | 8.6064 | 0.9895 | 8.4016 | 3.6996 | 1.8703 | 8.4298 | -0.5404 | 0.0575 | 0.6813 | -0.1995 | 0.1155 | 0.09 | -0.8989 | -0.2215 | 0.4249 | 0.1997 | 0.0312 | -0.0157 | 0.1262 | 0.017 | 0.0541 | 15.4337 | 1.4857 | -33.0392 | 15 | 12.8041 | 5.6067 | 12.5815 | 2.4596 | 5.7467 | 24.67 | -0.3523 | -0.1059 | 0.4211 | -0.4102 | -0.5423 | -0.0218 | -0.6188 | -1.8605 | 0.8946 | 0.165 | 0.0908 | -0.1128 | 0.1576 | 0.0864 | 0.011 | 8.7266 | -3.7655 | -39.9491 | 16 | 13.95 | -1.6802 | 10.2028 | 9.5326 | 1.4661 | 9.2173 | 0.2544 | 0.8012 | -0.0068 | -0.6537 | -0.0957 | 0.1398 | -0.1419 | 1.0241 | -0.1586 | 0.1184 | 0.0007 | -0.0007 | 0.215 | 0.0803 | -0.0271 | 19.3406 | -3.4152 | -41.3616 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | AA33 - 38 | 33 - 38 | 2 | X-RAY DIFFRACTION | 2 | AA39 - 49 | 39 - 49 | 3 | X-RAY DIFFRACTION | 3 | AA50 - 60 | 50 - 60 | 4 | X-RAY DIFFRACTION | 4 | AA61 - 70 | 61 - 70 | 5 | X-RAY DIFFRACTION | 5 | AA71 - 76 | 71 - 76 | 6 | X-RAY DIFFRACTION | 6 | AA77 - 88 | 77 - 88 | 7 | X-RAY DIFFRACTION | 7 | AA89 - 99 | 89 - 99 | 8 | X-RAY DIFFRACTION | 8 | AA100 - 113 | 100 - 113 | 9 | X-RAY DIFFRACTION | 9 | AA114 - 125 | 114 - 125 | 10 | X-RAY DIFFRACTION | 10 | AA126 - 138 | 126 - 138 | 11 | X-RAY DIFFRACTION | 11 | AA139 - 148 | 139 - 148 | 12 | X-RAY DIFFRACTION | 12 | AA149 - 156 | 149 - 156 | 13 | X-RAY DIFFRACTION | 13 | AA157 - 177 | 157 - 177 | 14 | X-RAY DIFFRACTION | 14 | AA178 - 187 | 178 - 187 | 15 | X-RAY DIFFRACTION | 15 | AA188 - 195 | 188 - 195 | 16 | X-RAY DIFFRACTION | 16 | AA196 - 204 | 196 - 204 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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