ソフトウェア | 名称 | バージョン | 分類 |
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Blu-Ice | Iceデータ収集 | PHASER | | 位相決定 | PHENIX | (phenix.refine: 1.9_1692)精密化 | XDS | | データ削減 | SCALA | | データスケーリング | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.801→38.169 Å / SU ML: 0.15 / σ(F): 1.34 / 位相誤差: 17.9 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.1995 | 1548 | 5.03 % | random |
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Rwork | 0.1647 | - | - | - |
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all | 0.1665 | - | - | - |
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obs | 0.1665 | 30798 | 99.6 % | - |
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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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精密化ステップ | サイクル: LAST / 解像度: 1.801→38.169 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3020 | 0 | 18 | 413 | 3451 |
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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_d0.008 | 3160 | X-RAY DIFFRACTION | f_angle_d1.208 | 4285 | X-RAY DIFFRACTION | f_dihedral_angle_d14.05 | 1117 | X-RAY DIFFRACTION | f_chiral_restr0.051 | 441 | X-RAY DIFFRACTION | f_plane_restr0.006 | 567 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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1.8011-1.8592 | 0.2651 | 145 | 0.1904 | 2567 | X-RAY DIFFRACTION | 98 | 1.8592-1.9257 | 0.2088 | 111 | 0.1668 | 2632 | X-RAY DIFFRACTION | 99 | 1.9257-2.0028 | 0.199 | 120 | 0.1544 | 2643 | X-RAY DIFFRACTION | 100 | 2.0028-2.0939 | 0.1727 | 139 | 0.1498 | 2637 | X-RAY DIFFRACTION | 100 | 2.0939-2.2043 | 0.1791 | 150 | 0.1468 | 2635 | X-RAY DIFFRACTION | 100 | 2.2043-2.3424 | 0.1923 | 134 | 0.1569 | 2648 | X-RAY DIFFRACTION | 100 | 2.3424-2.5232 | 0.2127 | 153 | 0.1656 | 2645 | X-RAY DIFFRACTION | 100 | 2.5232-2.777 | 0.1835 | 140 | 0.1699 | 2655 | X-RAY DIFFRACTION | 100 | 2.777-3.1787 | 0.2121 | 150 | 0.1649 | 2669 | X-RAY DIFFRACTION | 100 | 3.1787-4.0042 | 0.1992 | 154 | 0.1555 | 2697 | X-RAY DIFFRACTION | 100 | 4.0042-38.1773 | 0.1921 | 152 | 0.186 | 2822 | X-RAY DIFFRACTION | 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 | 1.4938 | -0.3393 | -0.1358 | 4.9948 | -0.543 | 1.4663 | 0.1445 | 0.0569 | 0.2465 | -0.0698 | -0.0759 | 0.0286 | -0.1367 | -0.0322 | -0.0111 | 0.071 | -0.0052 | -0.0086 | 0.0775 | 0.0047 | 0.1334 | 24.3376 | 5.7421 | -24.3461 | 2 | 0.7447 | -0.527 | -0.1566 | 2.2201 | 0.0497 | 2.4027 | -0.0246 | -0.0557 | 0.0163 | 0.0061 | 0.0149 | -0.1644 | 0.1002 | 0.292 | 0.0059 | 0.1363 | 0.0169 | -0.0031 | 0.1036 | 0.0028 | 0.1098 | 22.0604 | -9.5612 | -10.5028 | 3 | 1.7806 | 0.1768 | -0.4261 | 2.3457 | -0.5631 | 1.9527 | 0.0679 | -0.1471 | 0.0193 | 0.3084 | -0.034 | -0.2961 | -0.1335 | 0.2707 | -0.0167 | 0.1009 | -0.0171 | -0.0389 | 0.1263 | -0.0079 | 0.1408 | 27.2174 | 2.4148 | -18.27 | 4 | 1.2878 | -0.6213 | 0.3811 | 2.5315 | -0.7476 | 1.393 | -0.11 | -0.08 | 0.2285 | 0.2354 | -0.0467 | -0.1355 | -0.2943 | 0.1029 | 0.1545 | 0.1158 | -0.0001 | -0.0146 | 0.0823 | -0.0123 | 0.1003 | 17.7608 | 6.9439 | -18.7299 | 5 | 1.887 | 0.2567 | -0.4516 | 3.3935 | -0.4536 | 1.0986 | -0.065 | -0.0673 | -0.0347 | 0.1408 | 0.1682 | -0.0861 | 0.1115 | -0.0157 | -0.0878 | 0.0669 | 0.0151 | -0.0026 | 0.066 | -0.0142 | 0.0663 | 16.2526 | -16.5892 | -15.7541 | 6 | 0.8505 | 0.2555 | 0.189 | 2.2988 | -0.1452 | 0.7589 | 0.0344 | -0.0262 | -0 | 0.253 | -0.0346 | -0.0225 | -0.0572 | -0.0414 | -0.0094 | 0.0676 | 0.0073 | 0.0112 | 0.0648 | 0.0123 | 0.0698 | 11.5862 | -9.6324 | -17.6277 | 7 | 1.685 | 0.2883 | 0.6456 | 1.401 | 0.7464 | 0.8082 | 0.1083 | 0.1863 | 0.2932 | -0.1681 | 0.2469 | 0.0245 | -0.488 | 0.0162 | 0.1659 | 0.145 | 0.0351 | 0.0465 | -0.0039 | -0.0168 | 0.1023 | 10.8278 | 9.6158 | -19.7414 | 8 | 0.6543 | -0.3282 | 0.0231 | 2.3024 | -0.8317 | 0.6385 | -0.1366 | -0.0566 | 0.1016 | 0.4505 | 0.1474 | -0.22 | -0.1762 | 0.0428 | -0.0478 | 0.116 | 0.0204 | -0.0124 | 0.1019 | -0.0239 | 0.066 | 16.9497 | -4.3107 | -12.4293 | 9 | 0.6404 | 0.4775 | -0.6574 | 3.332 | 0.9266 | 1.7927 | -0.1951 | 0.0356 | 0.0069 | 0.043 | 0.197 | -0.6285 | -0.0867 | 0.3966 | -0.0002 | 0.1079 | -0.0109 | 0.0013 | 0.0873 | -0.0042 | 0.1391 | 25.3843 | -7.6009 | -22.4548 | 10 | 3.4959 | 0.2719 | 1.2937 | 3.487 | -1.336 | 1.3925 | 0.021 | 0.7273 | 0.1686 | -0.6211 | -0.0137 | -0.4518 | -0.2135 | 0.1415 | -0.1942 | 0.1242 | 0.0335 | -0.0438 | 0.0297 | -0.0034 | 0.1196 | 14.8516 | 13.0494 | -26.8544 | 11 | 4.7386 | 1.466 | 0.323 | 2.5814 | 0.1359 | 2.9249 | -0.1421 | 0.1162 | -0.0725 | -0.0514 | 0.0549 | -0.4092 | -0.3501 | 0.1709 | 0.0813 | 0.0708 | 0.0164 | 0.0016 | 0.0961 | 0.0252 | 0.0535 | 18.2525 | 4.0138 | -42.2346 | 12 | 1.7681 | -2.5169 | 1.0056 | 4.617 | -1.1831 | 1.0392 | 0.3497 | 0.3683 | -0.0855 | -0.6876 | -0.2066 | -0.0035 | 0.3615 | 0.0588 | -0.0302 | 0.175 | 0.0009 | 0.0184 | 0.1111 | 0.0053 | 0.0932 | 16.994 | -16.5758 | -44.5904 | 13 | 2.5685 | -0.4713 | -0.3955 | 4.6023 | 0.0595 | 0.3461 | -0.1011 | -0.2277 | -0.2712 | -0.13 | -0.0949 | -0.1938 | 0.0855 | 0.2579 | 0.2454 | 0.1163 | 0.0615 | 0.0332 | 0.1729 | 0.0295 | 0.1132 | 25.9676 | -18.127 | -39.8672 | 14 | 0.6552 | -0.0749 | 0.8463 | 3.7608 | -0.8435 | 3.3454 | 0.0717 | 0.5191 | -0.35 | -0.1605 | -0.1545 | 0.2834 | 0.16 | 0.07 | 0.0687 | 0.1342 | 0.0351 | 0.0048 | 0.1971 | -0.0427 | 0.1166 | 17.489 | -9.5247 | -46.2667 | 15 | 1.0581 | 0.0926 | 0.3935 | 0.765 | -0.0615 | 0.8978 | 0.047 | 0.1614 | -0.0269 | -0.0344 | -0.0321 | -0.0666 | -0.0676 | 0.1197 | -0.0101 | 0.0937 | -0.0048 | 0.0231 | 0.1232 | 0.0098 | 0.1028 | 23.6292 | -0.5823 | -45.4678 | 16 | 0.8072 | 0.5425 | -0.2776 | 2.0523 | -0.4853 | 0.6038 | -0.0124 | -0.0433 | -0.0492 | -0.0793 | -0.0505 | 0.0135 | 0.0658 | 0.0771 | 0.0734 | 0.0649 | -0.002 | -0.0056 | 0.0678 | -0.0015 | 0.0465 | 19.8218 | -12.879 | -34.0075 | 17 | 2.221 | 0.8045 | -2.3666 | 3.378 | -3.0062 | 4.5331 | -0.0183 | -0.1421 | -0.0201 | -0.2874 | -0.1914 | -0.4307 | -0.0569 | 0.4635 | 0.0802 | 0.089 | -0 | 0.0118 | 0.106 | 0.0086 | 0.123 | 29.4105 | -9.0792 | -31.2544 | 18 | 1.8279 | 0.568 | -0.0904 | 3.8272 | -0.7568 | 1.6965 | -0.0634 | -0.0608 | -0.1102 | -0.3667 | -0.0261 | 0.2384 | 0.1315 | 0.0025 | 0.0568 | 0.078 | 0.0043 | -0.0072 | 0.0723 | -0.0092 | 0.0804 | 12.0337 | -23.3053 | -29.246 | 19 | 0.6279 | -0.0795 | -0.0242 | 1.7286 | -0.1927 | 0.9621 | -0.0163 | 0.1161 | -0.0246 | -0.1176 | -0.0155 | -0.0542 | 0.0093 | 0.1533 | 0.0249 | 0.0356 | 0.0028 | 0.0038 | 0.0991 | 0.0013 | 0.0956 | 25.1139 | -8.1796 | -35.6868 | 20 | 2.4322 | 1.393 | -0.0793 | 2.8746 | -0.0909 | 0.5986 | -0.1975 | 0.1421 | -0.0038 | -0.333 | 0.1421 | 0.0378 | -0.2359 | -0.0789 | 0.0235 | 0.0961 | -0.0087 | -0.0035 | 0.0841 | 0.0332 | 0.0516 | 16.3762 | -2.7188 | -38.6197 | 21 | 2.1243 | -0.9013 | -0.2774 | 0.5604 | -0.6635 | 3.5581 | -0.0575 | -0.0658 | 0.1416 | -0.0176 | -0.0817 | -0.0957 | -0.2797 | 0.1289 | 0.1188 | 0.0864 | 0.0123 | -0.023 | 0.0467 | -0.0179 | 0.1023 | 5.1778 | 7.498 | -27.566 | 22 | 1.0431 | 0.8171 | 0.3188 | 2.7199 | 0.5117 | 0.8947 | 0.0806 | -0.1292 | 0.053 | 0.2522 | -0.0869 | 0.5888 | 0.0724 | -0.3296 | 0.0468 | 0.0752 | -0.0101 | 0.0057 | 0.1401 | 0.0063 | 0.151 | -4.4015 | -3.6395 | -25.8497 | 23 | 0.8112 | -0.327 | -0.2912 | 1.2139 | 0.1101 | 2.0022 | -0.0931 | -0.0381 | 0.0085 | -0.007 | 0.1339 | 0.1465 | -0.0756 | -0.1619 | -0.0384 | 0.0626 | 0.0366 | 0.0041 | 0.0963 | 0.007 | 0.1446 | -1.6413 | 8.1176 | -33.5092 | 24 | 0.5007 | -0.0809 | 0.0333 | 2.4771 | -0.8506 | 1.0893 | 0.0376 | -0.0725 | -0.0739 | 0.178 | 0.051 | 0.1975 | -0.0179 | -0.2012 | -0.053 | 0.0589 | 0.0064 | 0.0017 | 0.1029 | 0.0209 | 0.0913 | 3.7234 | -8.1191 | -28.9605 | 25 | 0.9268 | -1.2354 | 0.4923 | 4.6821 | -0.6361 | 0.2549 | 0.0652 | 0.2102 | 0.0842 | -0.2386 | -0.0319 | 0.3923 | 0.1184 | -0.0058 | -0.051 | 0.0587 | -0.0235 | -0.0251 | 0.0768 | 0.0087 | 0.1147 | 1.8756 | -8.504 | -38.3437 | 26 | 1.3143 | 0.7214 | -0.0541 | 2.596 | -0.3787 | 1.4734 | 0.0608 | -0.1969 | -0.0445 | 0.0592 | 0.0138 | 0.1029 | 0.1143 | -0.0566 | -0.0176 | 0.0896 | -0.0069 | 0.0037 | 0.0611 | 0.0034 | 0.0886 | 5.1582 | -20.0461 | -24.3303 | 27 | 0.6837 | 0.1503 | -0.405 | 0.9049 | -0.4736 | 0.8515 | -0.0472 | 0.0379 | -0.045 | 0.138 | 0.0131 | 0.0298 | -0.2679 | -0.1395 | 0.0239 | 0.0674 | -0.0119 | -0.0036 | 0.0786 | 0.0124 | 0.0569 | 6.0635 | 1.361 | -39.6166 | 28 | 1.2376 | 0.4874 | -0.1701 | 2.4654 | -0.4832 | 0.9517 | 0.0335 | -0.1627 | 0.1004 | 0.5557 | 0.1061 | 0.1436 | -0.0628 | -0.255 | -0.0566 | 0.1315 | 0.0008 | 0.0056 | 0.1546 | 0.0005 | 0.1206 | -2.9714 | -8.2959 | -29.6989 | 29 | 3.581 | -0.212 | 1.7836 | 7.8602 | -1.2123 | 3.9994 | 0.1044 | -0.6925 | 0.2823 | 0.6539 | -0.1215 | 0.3814 | -0.4472 | -0.4981 | 0.0239 | 0.127 | 0.0048 | 0.0232 | 0.1218 | -0.0109 | 0.1139 | 2.671 | -4.8284 | -17.3389 | 30 | 1.4825 | 0.8753 | -0.8264 | 1.3321 | -0.6826 | 1.6985 | -0.0249 | -0.0115 | 0.1297 | -0.1834 | -0.0216 | 0.0121 | 0.025 | 0.0797 | 0.0394 | 0.085 | 0.0026 | -0.0099 | 0.0545 | -0.006 | 0.0824 | 9.1223 | 6.6205 | -34.7544 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | (chain A and resid 7:14)2 | X-RAY DIFFRACTION | 2 | (chain A and resid 15:25)3 | X-RAY DIFFRACTION | 3 | (chain A and resid 26:40)4 | X-RAY DIFFRACTION | 4 | (chain A and resid 41:57)5 | X-RAY DIFFRACTION | 5 | (chain A and resid 58:70)6 | X-RAY DIFFRACTION | 6 | (chain A and resid 71:98)7 | X-RAY DIFFRACTION | 7 | (chain A and resid 99:104)8 | X-RAY DIFFRACTION | 8 | (chain A and resid 105:120)9 | X-RAY DIFFRACTION | 9 | (chain A and resid 121:131)10 | X-RAY DIFFRACTION | 10 | (chain A and resid 132:137)11 | X-RAY DIFFRACTION | 11 | (chain B and resid 7:12)12 | X-RAY DIFFRACTION | 12 | (chain B and resid 13:20)13 | X-RAY DIFFRACTION | 13 | (chain B and resid 21:25)14 | X-RAY DIFFRACTION | 14 | (chain B and resid 26:30)15 | X-RAY DIFFRACTION | 15 | (chain B and resid 31:49)16 | X-RAY DIFFRACTION | 16 | (chain B and resid 50:74)17 | X-RAY DIFFRACTION | 17 | (chain B and resid 75:84)18 | X-RAY DIFFRACTION | 18 | (chain B and | | | | | | | | | | | | | | | | | |
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