ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.9_1692精密化 | XSCALE | | データスケーリング | PDB_EXTRACT | 3.22 | データ抽出 | XDS | | データ削減 | 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: 2.194→49.041 Å / SU ML: 0.21 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 21.1
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1929 | 4212 | 5 % |
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Rwork | 0.1722 | - | - |
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obs | 0.1732 | 84222 | 99.72 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å |
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原子変位パラメータ | Biso max: 154.51 Å2 / Biso mean: 63.0572 Å2 / Biso min: 20 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.194→49.041 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6638 | 0 | 70 | 235 | 6943 |
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Biso mean | - | - | 75.26 | 54.41 | - |
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残基数 | - | - | - | - | 886 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.005 | 6955 | X-RAY DIFFRACTION | f_angle_d0.873 | 9487 | X-RAY DIFFRACTION | f_chiral_restr0.035 | 1052 | X-RAY DIFFRACTION | f_plane_restr0.004 | 1248 | X-RAY DIFFRACTION | f_dihedral_angle_d12.292 | 2433 | | | | | |
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Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | 数 | Refine-ID | Rms | タイプ |
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1 | 1 | A2778 | X-RAY DIFFRACTION | 4.91 | TORSIONAL1 | 2 | B2778 | X-RAY DIFFRACTION | 4.91 | TORSIONAL2 | 1 | C1074 | X-RAY DIFFRACTION | 4.91 | TORSIONAL2 | 2 | D1074 | X-RAY DIFFRACTION | 4.91 | TORSIONAL | | | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.1942-2.2192 | 0.2849 | 129 | 0.2599 | 2452 | 2581 | 94 | 2.2192-2.2453 | 0.2777 | 140 | 0.2326 | 2651 | 2791 | 100 | 2.2453-2.2727 | 0.2275 | 136 | 0.2295 | 2602 | 2738 | 100 | 2.2727-2.3014 | 0.2485 | 137 | 0.2363 | 2605 | 2742 | 100 | 2.3014-2.3317 | 0.2829 | 141 | 0.2292 | 2678 | 2819 | 100 | 2.3317-2.3637 | 0.2984 | 137 | 0.215 | 2591 | 2728 | 100 | 2.3637-2.3974 | 0.2546 | 139 | 0.2096 | 2641 | 2780 | 100 | 2.3974-2.4332 | 0.2235 | 140 | 0.2015 | 2640 | 2780 | 100 | 2.4332-2.4712 | 0.2347 | 139 | 0.1975 | 2633 | 2772 | 100 | 2.4712-2.5117 | 0.2582 | 139 | 0.2067 | 2641 | 2780 | 100 | 2.5117-2.5551 | 0.2634 | 140 | 0.2039 | 2653 | 2793 | 100 | 2.5551-2.6015 | 0.2357 | 138 | 0.1975 | 2637 | 2775 | 100 | 2.6015-2.6516 | 0.229 | 138 | 0.1962 | 2615 | 2753 | 100 | 2.6516-2.7057 | 0.2577 | 139 | 0.1951 | 2662 | 2801 | 100 | 2.7057-2.7645 | 0.2099 | 140 | 0.1796 | 2656 | 2796 | 100 | 2.7645-2.8288 | 0.2282 | 140 | 0.1903 | 2657 | 2797 | 100 | 2.8288-2.8995 | 0.1899 | 138 | 0.1891 | 2651 | 2789 | 100 | 2.8995-2.9779 | 0.2234 | 141 | 0.186 | 2664 | 2805 | 100 | 2.9779-3.0655 | 0.2027 | 140 | 0.1883 | 2667 | 2807 | 100 | 3.0655-3.1645 | 0.2405 | 141 | 0.1859 | 2674 | 2815 | 100 | 3.1645-3.2775 | 0.1873 | 140 | 0.1948 | 2661 | 2801 | 100 | 3.2775-3.4087 | 0.2322 | 141 | 0.1848 | 2683 | 2824 | 100 | 3.4087-3.5638 | 0.1783 | 142 | 0.1836 | 2683 | 2825 | 100 | 3.5638-3.7517 | 0.2206 | 141 | 0.1693 | 2671 | 2812 | 100 | 3.7517-3.9866 | 0.1858 | 143 | 0.1633 | 2724 | 2867 | 100 | 3.9866-4.2943 | 0.157 | 142 | 0.1389 | 2695 | 2837 | 100 | 4.2943-4.7261 | 0.1339 | 144 | 0.1196 | 2729 | 2873 | 100 | 4.7261-5.4092 | 0.1557 | 145 | 0.1386 | 2747 | 2892 | 100 | 5.4092-6.8122 | 0.1612 | 148 | 0.1586 | 2798 | 2946 | 100 | 6.8122-49.0537 | 0.1702 | 154 | 0.1748 | 2949 | 3103 | 99 |
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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 | 3.0885 | 0.0215 | -0.7331 | 3.3865 | -1.2849 | 3.7018 | -0.0041 | 0.3891 | -0.2794 | -0.1384 | -0.0522 | -0.0188 | -0.0639 | -0.1494 | 0.0805 | 0.2693 | 0.0231 | -0.0551 | 0.5129 | -0.0349 | 0.3119 | 0.6664 | 39.9474 | -37.6771 | 2 | 6.6055 | -4.5222 | 4.9007 | 4.2135 | -5.2533 | 8.5477 | -0.0189 | -0.2832 | 0.0085 | -0.0094 | 0.0672 | 0.0669 | 0.1094 | -0.4231 | -0.0103 | 0.2741 | -0.0475 | -0.0083 | 0.4424 | -0.0538 | 0.312 | 2.3425 | 32.1183 | -22.2796 | 3 | 2.8708 | -0.6188 | 1.026 | 0.606 | -1.2695 | 3.0831 | 0.0855 | -0.0335 | -0.1392 | 0.1166 | -0.1562 | -0.0027 | 0.1179 | -0.152 | 0.1027 | 0.3371 | -0.0962 | -0.0446 | 0.5473 | -0.0276 | 0.4577 | 2.6012 | 24.0618 | -20.3488 | 4 | 4.2234 | 1.6615 | 1.2322 | 3.2811 | 0.7577 | 2.8776 | 0.0111 | -0.1922 | -0.3085 | 0.2223 | -0.179 | -0.3285 | 0.2162 | 0.4682 | 0.1268 | 0.2552 | 0.0462 | -0.0667 | 0.477 | 0.0618 | 0.4443 | 13.969 | 23.2896 | -19.7518 | 5 | 2.0827 | 0.2011 | 0.0314 | 1.3651 | -0.4088 | 2.9816 | 0.0682 | 0.1905 | -0.3537 | 0.0092 | -0.098 | -0.0159 | 0.3097 | -0.1802 | -0.0229 | 0.2472 | -0.0116 | -0.0392 | 0.4707 | -0.0888 | 0.3971 | 4.2523 | 25.4247 | -32.2303 | 6 | 3.9255 | -0.7037 | 0.5627 | 2.1915 | -0.0691 | 3.8352 | 0.0235 | 0.4477 | 0.1788 | -0.1376 | -0.1188 | 0.021 | -0.4314 | -0.3117 | 0.0986 | 0.3213 | 0.0676 | -0.0233 | 0.6099 | 0.0097 | 0.3435 | -2.4274 | 46.71 | -40.8326 | 7 | 8.0539 | 0.1032 | 4.2658 | 4.1028 | 3.2159 | 8.4148 | -0.4157 | 0.3293 | 0.6655 | -0.4434 | -0.1221 | 0.4423 | -0.8263 | -1.1278 | 0.5613 | 0.5866 | 0.1916 | 0.0031 | 0.7556 | 0.1211 | 0.3932 | -8.9379 | 51.0952 | -45.4968 | 8 | 3.1232 | 0.2105 | -0.6343 | 1.4785 | 0.3817 | 2.5015 | 0.1005 | -0.3918 | 0.2516 | 0.3702 | -0.2159 | -0.3264 | -0.7325 | 0.5498 | 0.0705 | 0.5476 | -0.1822 | -0.0883 | 0.5227 | 0.0252 | 0.3719 | 14.437 | 50.0644 | -16.7274 | 9 | 5.9972 | -3.7622 | -2.4159 | 2.6046 | 0.721 | 2.8451 | 0.0451 | 0.3595 | -0.1775 | 0.2455 | -0.3311 | -0.2862 | -0.5516 | 0.6066 | 0.0003 | 0.3493 | -0.1297 | -0.091 | 0.6699 | 0.126 | 0.4038 | 21.536 | 46.0029 | -31.9383 | 10 | 1.0259 | -0.1566 | -0.8061 | 0.9796 | 1.3933 | 2.3349 | -0.002 | 0.2645 | 0.09 | -0.1752 | -0.1233 | -0.1687 | -0.3146 | 0.9876 | 0.1433 | 0.4161 | -0.1793 | -0.0818 | 1.0019 | 0.1371 | 0.5516 | 29.6243 | 42.6854 | -33.7181 | 11 | 7.1341 | 2.8146 | 2.5466 | 4.1406 | 0.7176 | 1.6561 | -0.1612 | 0.5156 | -0.4648 | -0.2796 | -0.0365 | -0.4649 | -0.2159 | 1.1055 | 0.068 | 0.258 | 0.0287 | 0.0081 | 0.8372 | 0.0587 | 0.4965 | 25.9209 | 31.8363 | -35.1906 | 12 | 0.8978 | 1.0821 | -0.3296 | 2.1462 | 0.0983 | 1.8017 | -0.0797 | 0.015 | -0.1299 | 0.1798 | -0.1115 | -0.5397 | 0.0735 | 0.9045 | 0.0875 | 0.2997 | -0.0428 | -0.103 | 0.9745 | 0.0969 | 0.5875 | 29.7136 | 34.0554 | -28.5535 | 13 | 5.5686 | 0.3269 | 0.1152 | 2.5799 | -1.107 | 0.4941 | 0.1214 | 0.2978 | 0.4517 | 0.3373 | -0.2077 | -0.797 | -0.9696 | 0.8656 | -0.069 | 0.6119 | -0.478 | -0.1715 | 1.0405 | 0.1123 | 0.6658 | 31.8912 | 52.3141 | -24.2827 | 14 | 2.7959 | -0.232 | -0.5015 | 0.101 | 0.529 | 2.9089 | -0.0473 | -0.4311 | 0.1465 | 0.635 | -0.0891 | -0.1146 | -0.6448 | 0.7608 | 0.0032 | 0.6422 | -0.2559 | -0.1739 | 0.7163 | 0.035 | 0.4279 | 20.1962 | 47.0815 | -10.4341 | 15 | 1.9684 | -0.3469 | -0.7626 | 5.311 | -0.1879 | 4.8867 | 0.1332 | -0.0147 | 0.2416 | 0.231 | -0.1147 | 0.1844 | -1.1809 | 0.1273 | 0.0307 | 0.6227 | -0.1294 | -0.0614 | 0.4471 | -0.004 | 0.3812 | 7.4252 | 56.0566 | -15.7995 | 16 | 5.0118 | 1.0461 | -0.1401 | 3.1617 | 0.9652 | 4.7629 | -0.014 | -0.0105 | 0.4404 | 0.8369 | -0.0559 | -0.0791 | -0.7798 | 0.5979 | 0.153 | 0.6925 | -0.1544 | -0.1617 | 0.5152 | -0.0108 | 0.377 | 13.0334 | 52.9163 | -7.5281 | 17 | 3.5557 | 2.5697 | 4.9371 | 7.2692 | 2.7835 | 7.0042 | -0.1125 | -0.37 | 0.5342 | 0.0222 | -0.1227 | 0.139 | -1.7373 | 0.2847 | 0.3347 | 0.9985 | -0.1308 | 0.0538 | 0.6101 | -0.0305 | 0.4596 | 7.4478 | 62.8512 | -8.7962 | 18 | 2.7189 | -0.4078 | 0.7909 | 4.4635 | -0.347 | 2.0907 | 0.2434 | 0.4667 | -0.577 | -0.4053 | -0.1762 | -0.7401 | 0.1059 | 0.1686 | 0.0247 | 0.4532 | 0.0432 | 0.0642 | 1.0364 | 0.1186 | 0.5476 | 25.7346 | 43.7682 | -56.1103 | 19 | 7.1316 | -1.7208 | -1.7898 | 3.5863 | 0.0771 | 4.0396 | 0.2259 | 1.1669 | 0.1906 | -0.5808 | -0.2229 | -0.5817 | -0.2898 | 0.6704 | -0.0045 | 0.5191 | -0.0139 | 0.114 | 1.066 | 0.1489 | 0.5759 | 27.2623 | 47.0695 | -61.6216 | 20 | 4.178 | 2.7517 | -5.4979 | 9.7119 | -6.1852 | 8.4885 | 0.4938 | 1.5381 | 1.8091 | -0.9574 | 0.2905 | 1.5435 | -0.862 | -1.3341 | -0.7262 | 0.9446 | 0.1738 | 0.0178 | 1.1131 | 0.1553 | 0.7205 | 13.7804 | 54.0648 | -59.4972 | 21 | 7.4114 | 1.3629 | -1.6803 | 3.9788 | 0.9733 | 2.4161 | 0.14 | 0.0051 | -0.1697 | 0.1847 | -0.2431 | -0.5343 | -0.3392 | 0.4724 | 0.1115 | 0.4012 | -0.0161 | -0.0367 | 0.9052 | 0.1371 | 0.5277 | 25.7925 | 48.5631 | -50.4399 | 22 | 3.6099 | 5.1905 | -0.7247 | 8.4144 | 0.4923 | 7.5398 | 0.4629 | -0.5482 | -1.2959 | -0.057 | -0.3251 | -0.7903 | 0.6181 | -0.1537 | 0.1266 | 0.7088 | -0.098 | -0.2181 | 0.6361 | 0.1905 | 0.8234 | 4.2815 | 21.5795 | 1.0877 | 23 | 4.4317 | 2.0533 | 0.441 | 6.7253 | -0.4676 | 6.407 | 0.6798 | -0.8624 | -0.6299 | 0.7799 | -0.4911 | -0.2507 | 0.2676 | -0.3862 | -0.1638 | 0.7106 | -0.2588 | -0.1037 | 0.5996 | 0.0829 | 0.4493 | 0.3674 | 29.8525 | 5.5808 | 24 | 2.613 | 0.9462 | -1.0988 | 6.273 | -3.4638 | 4.9598 | 0.6168 | -0.6663 | -0.5814 | 0.536 | -0.2747 | 0.1437 | 1.0563 | -0.3884 | -0.237 | 0.9288 | -0.3514 | -0.2504 | 0.7429 | 0.1152 | 0.6324 | -4.1135 | 22.7577 | 1.3543 | 25 | 7.4754 | 4.0028 | -1.4697 | 4.2621 | -3.2904 | 3.5259 | 0.4931 | -0.1183 | 0.3084 | 0.3966 | -0.3287 | -0.0118 | 0.0289 | -0.8612 | -0.1839 | 0.6604 | -0.1413 | -0.1255 | 0.6225 | -0.0684 | 0.4118 | -2.3122 | 33.1725 | -1.2823 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 224 through 266 )A224 - 266 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 267 through 294 )A267 - 294 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 295 through 332 )A295 - 332 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 333 through 370 )A333 - 370 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 371 through 455 )A371 - 455 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 456 through 520 )A456 - 520 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 521 through 538 )A521 - 538 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 224 through 266 )B224 - 266 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 267 through 294 )B267 - 294 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 295 through 332 )B295 - 332 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 333 through 370 )B333 - 370 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 371 through 409 )B371 - 409 | 13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 410 through 429 )B | | | | | | | | | | | | | | | | | | | | | | | | | |
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