ソフトウェア 名称 バージョン 分類 NB XSCALEデータスケーリング Show PHENIX精密化 Show PDB_EXTRACT3.2 データ抽出 Show XDSデータ削減 MoRDa位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 3VVT解像度 : 1.4→40.575 Å / SU ML : 0.13 / 交差検証法 : FREE R-VALUE / σ(F) : 1.36 / 位相誤差 : 14.41 Rfactor 反射数 %反射 Rfree 0.1689 2194 1.27 % Rwork 0.1406 - - obs 0.141 172502 99.8 %
溶媒の処理 減衰半径 : 0.9 Å / VDWプローブ半径 : 1.11 Å原子変位パラメータ Biso max : 63.06 Å2 / Biso mean : 12.2957 Å2 / Biso min : 3.53 Å2 精密化ステップ サイクル : final / 解像度 : 1.4→40.575 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 7056 0 68 1523 8647 Biso mean - - 24.47 23.63 - 残基数 - - - - 911
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.01 7711 X-RAY DIFFRACTION f_angle_d1.11 10529 X-RAY DIFFRACTION f_chiral_restr0.094 1171 X-RAY DIFFRACTION f_plane_restr0.008 1371 X-RAY DIFFRACTION f_dihedral_angle_d17.17 2909
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 16
大きな表を表示 (7 x 16) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)1.4-1.4304 0.2197 172 0.1971 10557 10729 100 1.4304-1.4637 0.2083 150 0.1724 10613 10763 100 1.4637-1.5003 0.1875 156 0.1583 10602 10758 100 1.5003-1.5408 0.1805 140 0.1468 10673 10813 100 1.5408-1.5862 0.1884 168 0.1425 10588 10756 100 1.5862-1.6374 0.1602 131 0.1364 10597 10728 100 1.6374-1.6959 0.1681 165 0.1346 10668 10833 100 1.6959-1.7638 0.1994 119 0.1382 10612 10731 100 1.7638-1.8441 0.1764 148 0.1387 10673 10821 100 1.8441-1.9413 0.1691 139 0.1371 10631 10770 100 1.9413-2.0629 0.1659 85 0.1358 10723 10808 100 2.0629-2.2222 0.1598 152 0.1337 10569 10721 100 2.2222-2.4458 0.1669 134 0.1377 10668 10802 100 2.4458-2.7997 0.1556 133 0.1455 10633 10766 100 2.7997-3.527 0.1911 97 0.1334 10715 10812 100 3.527-40.5916 0.1234 105 0.1362 10786 10891 99
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 51) 大きな表を隠す 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)1 3.0589 0.2428 0.608 4.5805 1.2196 2.3253 0.0444 0.2184 -0.2407 -0.2492 -0.0793 0.0978 0.2043 -0.1288 0.0356 0.0993 -0.0236 -0.0181 0.0615 0.0035 0.0844 -0.0777 -3.5018 7.9259 2 0.3239 -0.1914 -0.0802 0.5992 0.1906 0.9095 0.0295 -0.0492 -0.106 0.0264 -0.0008 0.0689 0.0687 -0.1214 -0.024 0.0474 -0.0113 -0.0084 0.0719 0.0121 0.0697 -0.3066 4.6233 15.9893 3 1.7494 1.2239 -0.5433 6.8099 -1.3895 7.1722 -0.1151 -0.2503 -0.4077 0.3955 0.0534 0.0403 0.9071 -0.2567 0.1121 0.2488 -0.0499 0.0175 0.1558 0.0614 0.2584 -7.4564 -10.6909 27.5116 4 1.1113 1.8377 -1.1376 6.9015 -2.4714 3.0864 0.1034 -0.18 -0.2004 0.5846 0.0517 0.2913 -0.0567 -0.1614 -0.134 0.113 -0.0302 0.0047 0.155 0.0497 0.1311 -7.7508 0.8127 28.1198 5 0.5515 0.1734 0.5466 1.5168 -0.4998 2.6633 0.1567 0.0903 -0.0657 -0.1623 -0.0733 -0.0292 -0.0197 -0.1535 -0.1029 0.0497 -0.0296 -0.0105 0.0691 -0.0027 0.0742 0.808 0.1988 8.5874 6 0.8388 0.4554 1.9151 0.4139 1.0792 7.619 0.0967 -0.0752 -0.1304 0.0279 -0.0259 -0.0259 0.4432 -0.0595 -0.0653 0.0982 -0.0094 -0.0139 0.0592 0.0204 0.1159 8.9474 -5.9931 18.4275 7 1.6277 0.4574 0.1399 0.8291 0.6165 1.3305 -0.0056 -0.1334 -0.1203 0.0201 0.0015 0.0616 0.1336 -0.0416 0.0101 0.0745 -0.0147 -0.0121 0.0552 0.0267 0.088 7.4825 -1.1435 22.9627 8 5.3785 -2.1607 -0.962 6.3088 0.5192 0.7179 0.0691 0.0429 -0.3173 -0.0953 -0.0312 0.2067 0.1945 -0.2139 0.0049 0.1078 -0.0624 -0.0257 0.1313 0.0201 0.1079 -7.2901 -6.7097 12.1172 9 4.4535 -0.2304 -1.7025 0.6105 -0.242 3.1262 0.0308 0.3321 -0.1824 -0.0101 -0.0369 0.0529 0.056 -0.2364 0.0384 0.0843 -0.0279 -0.0272 0.0732 -0.0286 0.083 1.0893 2.2651 -1.3505 10 3.2932 -0.2102 0.302 2.974 -0.6416 0.7208 0.0466 -0.1562 0.1129 0.2068 -0.0505 0.1361 -0.1178 -0.1851 0.0143 0.0436 0.0024 0.0029 0.0723 0.006 0.0535 -5.043 24.5511 15.1969 11 0.2321 0.0013 0.1482 0.4363 0.9559 2.5799 0.011 0.0107 -0.0024 0.0065 0.0013 0.005 0.0198 -0.0246 -0.0171 0.0357 0.0006 -0.0025 0.0481 0.0065 0.0467 2.5675 16.2089 9.9546 12 1.8947 1.2096 -0.7417 3.8866 -2.9018 2.6207 0.1548 0.1327 0.1862 0.2337 -0.0062 0.2711 -0.1788 0.011 -0.1494 0.0664 0.0039 0.0114 0.1125 -0.0061 0.0687 -9.128 23.5629 -5.77 13 0.8365 -0.0531 -0.0923 1.3399 0.5809 1.5604 0.036 -0.0131 0.0198 0.1217 0.0044 -0.0106 0.1306 -0.0111 -0.0379 0.0323 0.0098 0.0021 0.0793 0.0053 0.0428 -3.1526 19.6371 10.7891 14 4.3412 -0.6984 -4.5701 0.1139 0.7046 8.2153 0.1956 0.1504 0.1635 -0.0473 -0.0854 -0.0021 -0.4837 -0.079 -0.1303 0.0743 0.0047 -0.0001 0.0614 0.0148 0.0765 5.708 29.6397 6.5151 15 1.9069 0.1147 -1.1177 0.8285 0.5383 1.4085 0.0328 0.1325 0.0576 -0.0744 -0.011 0.0297 -0.1142 -0.0604 -0.0212 0.0526 0.0097 -0.005 0.0608 0.0169 0.0517 6.6871 24.7829 2.0022 16 6.321 4.6315 2.9784 6.6897 2.3045 2.1443 -0.0037 0.0019 0.3306 -0.0153 -0.1234 0.1725 -0.031 -0.1917 0.1274 0.052 0.0079 0.0141 0.1037 0.0181 0.0712 -11.3012 25.8101 8.4408 17 5.2248 -0.1635 3.8491 0.3934 -0.9178 4.4567 0.0208 -0.2054 -0.0023 0.0116 0.0184 0.0621 0.0157 -0.2937 -0.0041 0.053 0.0068 0.004 0.1178 0.0058 0.0658 -11.0668 15.8328 18.8351 18 4.4846 1.0424 2.4205 3.6572 -2.1666 3.797 -0.0881 -0.2508 -0.0012 -0.0156 0.0468 0.0102 -0.1657 -0.1718 0.0448 0.0693 0.0232 0.0114 0.132 -0.0019 0.0477 2.7598 23.5093 30.7664 19 2.8838 -0.1395 0.2446 3.7464 0.004 2.0645 0.0381 -0.0286 0.1444 -0.035 -0.0365 -0.1847 -0.1298 0.2957 0.0123 0.0557 -0.0128 0.0016 0.0614 -0.0054 0.0331 30.085 30.9091 28.6651 20 2.5787 0.4994 -1.1143 0.1064 -0.2982 1.1822 -0.0005 -0.0012 0.0348 0.0151 0.0013 -0.0014 -0.0237 -0.0418 -0.0001 0.0491 0.0014 0.0024 0.0305 -0.0009 0.041 21.936 21.5231 27.5436 21 2.6842 -1.0581 -0.7045 8.0672 -1.9463 3.7757 -0.0057 -0.0863 0.1769 0.0753 -0.0552 -0.051 -0.065 0.0981 0.0725 0.0538 -0.005 0.015 0.0943 -0.0166 0.0614 18.1376 30.9799 44.4574 22 7.7993 -2.6873 -0.1935 5.0104 0.3853 1.7755 0.1611 0.2402 1.1299 0.0238 -0.1013 -0.1405 -0.4282 -0.1785 -0.0544 0.1528 0.025 0.013 0.1208 0.0328 0.2733 12.6551 40.9908 39.8898 23 3.8707 -0.1901 -2.114 0.9188 0.0828 2.0436 -0.0677 -0.0551 0.0057 0.0274 0.0149 0.0753 -0.0337 -0.0187 0.05 0.0539 -0.0021 -0.0094 0.0713 -0.0067 0.0297 16.5263 28.302 37.358 24 2.0113 1.5513 -0.1463 1.5941 -0.2716 0.6227 -0.0191 0.0659 0.1042 -0.1226 0.0078 0.0246 -0.1221 0.013 -0.0127 0.0748 -0.0061 0.01 0.0587 -0.0024 0.0464 25.1998 32.7499 21.8301 25 1.8508 0.3963 0.1836 0.3622 0.2224 1.5666 0.0014 -0.0147 0.1794 0.0427 -0.0359 0.0453 -0.1263 -0.1383 0.041 0.0704 0.0189 0.004 0.0497 -0.006 0.0724 12.0117 31.0457 24.0749 26 2.701 -0.0645 -0.0395 7.0893 -2.5031 5.8129 -0.0336 -0.1606 0.1308 0.0127 -0.0364 -0.125 -0.3635 0.1732 0.0464 0.0726 -0.0131 0.0021 0.0855 -0.0329 0.0543 27.4494 35.5755 36.1859 27 2.039 -0.4485 -1.9934 0.4505 -0.0645 3.5717 0.005 -0.1798 0.032 0.0489 0.0232 -0.0284 -0.0301 0.2624 -0.0337 0.0513 -0.0233 -0.0049 0.0681 -0.0182 0.0769 37.5884 24.216 27.288 28 0.6373 0.4488 -1.029 2.8261 -0.2913 1.7434 -0.01 0.2777 0.0265 -0.1837 -0.05 0.0973 -0.0352 0.0089 0.0311 0.043 0.0077 0.005 0.0724 -0.0054 0.0403 24.9874 23.4524 -8.2849 29 2.3249 0.0602 1.2055 0.0506 -0.1129 1.1505 0.0082 -0.0407 -0.0227 -0.0055 0.0021 0.0076 -0.0103 -0.0088 -0.0128 0.0428 0.0045 0.0038 0.0318 -0.0004 0.0458 28.1432 17.4132 2.1624 30 0.4833 0.1295 0.4076 2.3106 0.0444 1.0485 0.0158 0.0375 0.0481 0.0135 -0.016 -0.0457 -0.0934 0.057 -0.0005 0.0505 -0.0067 0.0172 0.0841 0.0183 0.0734 43.8747 29.6456 -1.9376 31 4.6395 -0.1373 1.3158 1.1572 -0.0315 0.7772 0.0595 -0.1039 -0.0225 -0.014 -0.0097 -0.029 0.0096 -0.0799 -0.0865 0.0367 0.0032 0.0039 0.0793 0.0055 0.0474 30.6831 18.5591 -3.4212 32 4.0676 1.19 3.7241 4.0496 1.5505 5.2965 -0.046 0.0975 0.1222 -0.0067 -0.005 0.0807 -0.1735 0.02 0.0424 0.0311 0.0018 0.0157 0.0616 0.0058 0.0496 21.703 28.5968 -2.1681 33 1.4432 -0.0431 0.153 0.1353 0.2971 2.0162 0.0217 -0.039 0.1005 -0.0093 -0.0187 -0.0037 -0.0804 0.0348 -0.0043 0.0533 -0.0061 0.0101 0.0331 0.002 0.0609 29.4705 29.5496 8.2118 34 6.9776 -1.9861 -0.8017 5.9867 1.3191 2.6819 0.09 0.3578 0.1771 -0.2506 -0.0402 -0.1218 -0.1147 -0.067 -0.0275 0.0457 -0.0068 0.016 0.0878 0.0071 0.042 32.9773 27.2343 -11.283 35 4.4655 0.4406 -0.5835 0.5574 0.3336 0.5014 -0.0098 0.2968 -0.0258 -0.0603 0.0059 -0.0012 0.0142 -0.078 -0.0145 0.0693 -0.0026 -0.0109 0.1098 0.0132 0.0422 19.4696 15.219 -11.322 36 2.8529 -0.395 -0.0852 2.975 -0.8939 2.9603 -0.017 -0.1316 -0.0218 0.1026 -0.031 -0.3203 0.0194 0.3224 0.0294 0.0627 0.0209 -0.0196 0.0752 -0.0226 0.1 38.0728 0.1832 4.8303 37 1.546 -0.0371 1.0138 0.0109 0.0476 2.171 0.0125 -0.0153 -0.0677 -0.0081 -0.0074 -0.0048 0.0368 -0.044 -0.0028 0.0546 0.007 -0.0034 0.0306 -0.0061 0.064 27.5073 6.8475 2.5441 38 2.1332 0.1164 1.1802 6.1155 -0.9094 1.6275 0.0128 0.2531 -0.1308 -0.4673 -0.0207 -0.1954 0.1168 0.1412 0.0128 0.1132 0.0184 0.0139 0.0982 -0.0326 0.0729 31.8625 -3.6791 -13.5924 39 1.3522 0.6557 0.459 7.084 -1.2363 0.939 0.056 0.0159 -0.1046 -0.1589 -0.0641 0.2032 0.087 -0.0117 0.0048 0.1011 0.0253 0.0011 0.0952 -0.0417 0.0858 25.5992 -10.5338 -10.9069 40 1.3003 -0.2083 0.2864 0.924 -0.3128 1.5792 0.0241 0.0542 0.026 -0.0966 -0.0154 0.036 0.0305 0.0784 -0.0413 0.0668 0.0184 -0.0145 0.0618 -0.0191 0.07 30.5066 4.3674 -3.2082 41 7.5163 1.3954 1.0172 1.9565 0.1264 0.9562 0.0985 -0.1404 -0.2435 0.0922 -0.0547 -0.0737 0.1621 0.0459 -0.0436 0.0905 0.0159 -0.0149 0.0531 -0.0073 0.0805 32.51 -3.7349 10.5142 42 1.5686 0.1363 -0.0826 0.1754 -0.0533 1.5787 0.0433 0.043 -0.2374 -0.0901 -0.0351 -0.0865 0.2111 -0.1076 0.0067 0.1082 0.0029 -0.0101 0.0589 -0.0172 0.106 18.5251 -4.8139 7.5656 43 1.9021 -0.1868 -0.2265 0.0783 -0.1424 0.8448 0.0574 0.1983 -0.1533 -0.0571 -0.0464 -0.0425 0.1032 -0.0113 0.0079 0.092 0.0119 -0.0113 0.0576 -0.0248 0.0999 21.9961 -4.808 -0.2025 44 1.3646 -0.9426 -0.9596 8.0923 -4.385 6.5433 -0.0874 0.0408 -0.0844 0.0452 -0.0075 -0.2984 0.1963 0.3137 0.1047 0.0678 0.0192 -0.01 0.0981 -0.04 0.0993 38.6118 -4.4699 -3.4813 45 3.0179 0.5737 -0.1078 3.759 3.9797 5.2671 -0.07 0.2582 -0.0992 -0.1258 0.1894 -0.1517 -0.0104 0.4494 -0.1437 0.0521 0.0054 0.0018 0.0914 -0.005 0.0901 43.4295 8.5463 -0.2668 46 3.8336 0.9157 -2.5895 2.2054 -0.8829 4.543 0.0809 -0.1704 -0.0009 0.103 0.069 0.0405 -0.0495 0.1782 -0.0884 0.0631 0.003 -0.0146 0.0802 -0.011 0.0665 41.8453 8.2939 19.5891 47 2.5664 1.7031 -1.6414 1.1892 -0.8982 1.6714 -0.0335 -0.3681 -0.0356 0.6564 0.1338 0.9847 0.3487 -0.9572 -0.1496 0.2367 -0.0562 0.0942 0.3979 0.1082 0.3331 10.6624 0.1684 44.7515 48 0.8151 0.2243 -0.1812 0.6664 0.0095 0.9349 0.025 -0.1478 -0.1232 0.0394 -0.0079 -0.1039 0.1086 0.1161 -0.0331 0.0563 0.007 -0.0096 0.0785 0.0183 0.0724 31.4669 7.6209 33.9939 49 1.0241 0.4477 -0.826 0.3932 -0.0965 2.0302 0.0018 -0.0372 -0.169 0.0218 -0.0009 -0.0556 0.1074 0.0384 0.005 0.0703 0.0125 -0.0191 0.0492 0.0159 0.0917 29.3037 -0.2092 25.4781 50 3.9839 0.8754 0.8399 3.7738 1.0444 2.2461 0.1884 -0.3787 -0.1815 0.3719 -0.0622 -0.0435 0.1468 -0.0681 -0.091 0.0914 -0.0005 -0.027 0.1444 0.0275 0.0688 28.308 2.7373 43.6228 51 3.1364 0.5423 0.8587 0.5715 0.7077 1.0715 0.0358 -0.2909 -0.0072 -0.0075 -0.0528 -0.0003 0.0456 -0.1989 0.0098 0.0661 -0.0119 0.0026 0.1072 0.0309 0.0475 11.956 10.7686 38.9334
精密化 TLSグループ 大きな表を表示 (6 x 51) 大きな表を隠す ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 1 through 10 )A1 - 10 2 X-RAY DIFFRACTION 2 chain 'A' and (resid 11 through 50 )A11 - 50 3 X-RAY DIFFRACTION 3 chain 'A' and (resid 51 through 59 )A51 - 59 4 X-RAY DIFFRACTION 4 chain 'A' and (resid 60 through 71 )A60 - 71 5 X-RAY DIFFRACTION 5 chain 'A' and (resid 72 through 81 )A72 - 81 6 X-RAY DIFFRACTION 6 chain 'A' and (resid 82 through 97 )A82 - 97 7 X-RAY DIFFRACTION 7 chain 'A' and (resid 98 through 121 )A98 - 121 8 X-RAY DIFFRACTION 8 chain 'A' and (resid 122 through 132 )A122 - 132 9 X-RAY DIFFRACTION 9 chain 'A' and (resid 133 through 151 )A133 - 151 10 X-RAY DIFFRACTION 10 chain 'B' and (resid 1 through 10 )B1 - 10 11 X-RAY DIFFRACTION 11 chain 'B' and (resid 11 through 40 )B11 - 40 12 X-RAY DIFFRACTION 12 chain 'B' and (resid 41 through 67 )B41 - 67 13 X-RAY DIFFRACTION 13 chain 'B' and (resid 68 through 81 )B