ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.13_2998精密化 | PDB_EXTRACT | 3.25 | データ抽出 | xia2 | | データ削減 | Aimless | | データスケーリング | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: フーリエ合成 / 解像度: 1.56→33.789 Å / SU ML: 0.18 / 交差検証法: THROUGHOUT / σ(F): 1.34 / 位相誤差: 21.88 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1986 | 2816 | 4.8 % |
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Rwork | 0.1613 | 55796 | - |
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obs | 0.1631 | 58612 | 99.92 % |
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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 / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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原子変位パラメータ | Biso max: 118.25 Å2 / Biso mean: 26.2711 Å2 / Biso min: 9.3 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.56→33.789 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3492 | 0 | 79 | 398 | 3969 |
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Biso mean | - | - | 28.65 | 36.72 | - |
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残基数 | - | - | - | - | 463 |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / % reflection obs: 100 % 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork |
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1.56-1.5869 | 0.3468 | 130 | 0.3102 | 2793 | 1.5869-1.6158 | 0.3059 | 113 | 0.2842 | 2784 | 1.6158-1.6468 | 0.3068 | 118 | 0.266 | 2781 | 1.6468-1.6805 | 0.2609 | 126 | 0.2523 | 2811 | 1.6805-1.717 | 0.2871 | 140 | 0.2242 | 2777 | 1.717-1.7569 | 0.2474 | 147 | 0.2095 | 2759 | 1.7569-1.8009 | 0.2182 | 160 | 0.2024 | 2792 | 1.8009-1.8496 | 0.2302 | 130 | 0.1902 | 2779 | 1.8496-1.904 | 0.2462 | 143 | 0.1738 | 2772 | 1.904-1.9654 | 0.2114 | 164 | 0.1683 | 2789 | 1.9654-2.0357 | 0.2001 | 134 | 0.1439 | 2780 | 2.0357-2.1172 | 0.1876 | 122 | 0.1415 | 2789 | 2.1172-2.2135 | 0.1736 | 143 | 0.1386 | 2770 | 2.2135-2.3302 | 0.1713 | 126 | 0.1441 | 2837 | 2.3302-2.4761 | 0.1713 | 203 | 0.1422 | 2722 | 2.4761-2.6672 | 0.1874 | 147 | 0.1452 | 2770 | 2.6672-2.9355 | 0.169 | 133 | 0.1458 | 2818 | 2.9355-3.3599 | 0.205 | 132 | 0.1412 | 2806 | 3.3599-4.2319 | 0.1683 | 152 | 0.1299 | 2806 | 4.2319-33.789 | 0.1942 | 153 | 0.1601 | 2861 |
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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 | 3.578 | -1.5368 | -2.1756 | 7.7025 | 3.9297 | 6.9833 | -0.3588 | -1.0602 | -0.9639 | 1.0281 | 0.4916 | 0.3436 | 0.6817 | 0.4159 | -0.1193 | 0.3095 | 0.0617 | -0.0611 | 0.3368 | 0.1538 | 0.3398 | -14.3991 | 0.7809 | 68.0131 | 2 | 7.3943 | 1.9909 | -4.5024 | 4.0391 | -1.1338 | 5.5212 | 0.0856 | -0.0611 | -0.1438 | 0.1036 | 0.0249 | -0.1846 | 0.2993 | 0.0661 | -0.0473 | 0.2226 | 0.0065 | -0.06 | 0.129 | -0.0013 | 0.1706 | -12.9341 | 4.8925 | 62.1062 | 3 | 3.9016 | -0.7073 | -1.1664 | 1.7225 | -0.1857 | 3.915 | 0.1183 | -0.2762 | -0.0232 | 0.018 | -0.0267 | -0.2043 | -0.0047 | 0.179 | -0.0768 | 0.1257 | -0.0121 | -0.0302 | 0.0764 | -0.0074 | 0.1301 | -12.0899 | 10.7572 | 58.1852 | 4 | 5.6752 | -0.0539 | 2.0048 | 1.7792 | 0.7896 | 3.0884 | 0.1114 | -0.3501 | -0.0745 | 0.1102 | 0.0079 | -0.1317 | 0.1203 | -0.0262 | -0.1011 | 0.1855 | -0.0221 | 0.005 | 0.0857 | -0.0118 | 0.137 | -14.0988 | 14.6337 | 61.3169 | 5 | 1.5882 | 0.3794 | 0.4065 | 1.8956 | 0.5575 | 1.3472 | -0.0294 | 0.0698 | 0.0446 | -0.2971 | 0.0196 | -0.0545 | -0.2137 | 0.0233 | 0.0046 | 0.1999 | -0.0152 | 0.0143 | 0.0783 | 0.0096 | 0.1038 | -18.799 | 14.9373 | 48.464 | 6 | 5.3421 | -3.9648 | 2.3764 | 4.8902 | -2.792 | 1.6001 | -0.073 | -0.2963 | -0.2022 | 0.1999 | 0.0958 | 0.2683 | 0.1904 | -0.2613 | -0.0417 | 0.2451 | -0.0263 | -0.007 | 0.0962 | -0.0174 | 0.1577 | -27.3868 | -1.4556 | 53.3294 | 7 | 8.9413 | 2.2015 | -1.8586 | 4.1172 | -0.0419 | 3.0604 | -0.1021 | 0.6046 | -0.4011 | -0.3678 | 0.0711 | -0.0245 | -0.0031 | 0.0674 | 0.0721 | 0.2261 | -0.0096 | -0.0078 | 0.106 | -0.034 | 0.1113 | -23.1258 | 0.977 | 39.6139 | 8 | 2.7574 | 0.348 | -1.3494 | 1.2023 | -0.5086 | 3.9637 | 0.1009 | -0.1052 | -0.2097 | -0.0053 | -0.0057 | -0.1913 | 0.1921 | 0.2986 | 0.0346 | 0.2146 | 0.0149 | 0.0052 | 0.1021 | -0.0212 | 0.1743 | -12.5776 | -0.7883 | 50.0828 | 9 | 6.2917 | 2.8223 | 0.223 | 2.0022 | -0.9597 | 1.9515 | -0.1609 | -0.0609 | -0.1199 | -0.1339 | 0.0961 | -0.0594 | 0.2105 | -0.0291 | 0.0269 | 0.2183 | 0.0005 | -0.0062 | 0.0691 | -0.0231 | 0.145 | -27.2269 | -6.2498 | 46.7417 | 10 | 2.9608 | -0.4507 | -1.463 | 5.5667 | 1.8111 | 3.1469 | -0.3855 | -0.3991 | 0.8425 | -0.0083 | 0.0872 | -0.8284 | -0.8867 | 1.3581 | -0.0698 | 0.3672 | -0.1597 | -0.1789 | 0.4614 | 0.0616 | 0.4326 | -24.2584 | -4.5069 | 79.4481 | 11 | 3.2458 | 1.0025 | -1.3107 | 3.6448 | -1.1176 | 5.338 | -0.0458 | -0.1064 | 0.1153 | 0.1785 | -0.0526 | -0.1235 | -0.1489 | 0.1877 | 0.1062 | 0.1359 | 0.0059 | -0.0459 | 0.0968 | 0.0183 | 0.1411 | -31.6264 | -12.6786 | 81.7545 | 12 | 4.0274 | 0.9503 | 0.7578 | 5.96 | 3.5868 | 8.0146 | 0.0226 | 0.1164 | 0.2567 | 0.369 | 0.0678 | -0.4272 | 0.0921 | 0.7008 | -0.0867 | 0.1815 | 0.0166 | -0.0514 | 0.2216 | 0.0772 | 0.2476 | -23.2194 | -17.2002 | 83.3381 | 13 | 2.9821 | -0.6168 | 2.2869 | 2.2782 | -0.9288 | 4.2491 | -0.0948 | -0.067 | 0.031 | 0.0535 | -0.0908 | -0.219 | 0.0341 | 0.0549 | 0.1659 | 0.1972 | 0.0305 | 0.0136 | 0.0795 | 0.0194 | 0.163 | -34.6539 | -19.6563 | 77.9637 | 14 | 3.6766 | -0.5652 | 1.3302 | 2.4902 | -0.705 | 3.9734 | 0.0899 | 0.1476 | -0.2051 | -0.2846 | -0.0666 | -0.0811 | 0.4182 | 0.185 | -0.0132 | 0.2407 | 0.0275 | 0.0317 | 0.063 | -0.0038 | 0.141 | -37.1993 | -25.9967 | 72.2687 | 15 | 1.2081 | -0.4337 | 0.4227 | 2.3401 | -0.524 | 1.6734 | -0.012 | -0.1083 | -0.0944 | 0.0857 | 0.029 | 0.1252 | 0.0277 | -0.0834 | -0.0058 | 0.1513 | -0.0034 | 0.0135 | 0.0892 | 0.0123 | 0.1215 | -45.6012 | -17.2551 | 77.8855 | 16 | 2.6519 | 3.8772 | 3.0927 | 6.1036 | 4.1285 | 5.6159 | -0.0531 | 0.2344 | -0.0031 | -0.2545 | 0.1335 | -0.2094 | -0.2035 | 0.2832 | -0.1799 | 0.1841 | 0.0234 | -0.0143 | 0.1154 | -0.0005 | 0.1749 | -39.9503 | -3.0364 | 67.8818 | 17 | 4.2497 | 1.009 | -0.3499 | 4.109 | -3.048 | 2.3169 | -0.1025 | -0.0672 | 0.1466 | 0.1224 | 0.1124 | 0.358 | -0.3239 | -0.27 | -0.038 | 0.1652 | 0.0274 | 0.0063 | 0.0845 | 0.0049 | 0.1535 | -53.1962 | -6.755 | 72.677 | 18 | 7.5522 | 0.3801 | -3.1696 | 0.7397 | -0.4328 | 2.6318 | 0.0285 | -0.344 | 0.2339 | 0.2621 | -0.0393 | -0.0225 | -0.3225 | 0.0741 | 0.0097 | 0.2614 | 0.0225 | -0.0202 | 0.1009 | -0.0075 | 0.1509 | -42.0492 | -4.5149 | 82.428 | 19 | 4.7583 | -0.7865 | 0.567 | 4.8151 | -0.8564 | 2.0284 | 0.0006 | 0.1202 | 0.165 | 0.1065 | 0.0011 | 0.1488 | -0.165 | 0.0501 | -0.0708 | 0.1604 | 0.0053 | -0.0075 | 0.0581 | 0.0125 | 0.1416 | -46.7945 | 1.5254 | 68.2356 |
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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 32 through 44 )A32 - 44 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 45 through 64 )A45 - 64 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 65 through 88 )A65 - 88 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 89 through 122 )A89 - 122 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 123 through 199 )A123 - 199 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 200 through 215 )A200 - 215 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 216 through 229 )A216 - 229 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 230 through 245 )A230 - 245 | 9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 246 through 262 )A246 - 262 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 32 through 44 )B32 - 44 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 45 through 88 )B45 - 88 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 89 through 102 )B89 - 102 | 13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 103 through 122 )B | | | | | | | | | | | | | | | | | | | | | | | | | |
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