ソフトウェア 名称 バージョン 分類 NB SCALEPACKデータスケーリング Show PHASER位相決定 Show REFMAC5.6.0117精密化 Show PDB_EXTRACT3.11 データ抽出 Show HKL-2000データ収集 HKL-2000データ削減
精密化 構造決定の手法 : 分子置換 / 解像度 : 1.75→49.49 Å / Cor.coef. Fo :Fc : 0.963 / Cor.coef. Fo :Fc free : 0.954 / Occupancy max : 1 / Occupancy min : 0.5 / SU B : 3.865 / SU ML : 0.063 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.105 / ESU R Free : 0.1 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD / 詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor 反射数 %反射 Selection details Rfree 0.2036 1349 5 % RANDOM Rwork 0.1786 - - - obs 0.1799 26986 99.47 % -
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 : 1.2 Å / 溶媒モデル : MASK原子変位パラメータ Biso max : 94.51 Å2 / Biso mean : 30.6165 Å2 / Biso min : 15.17 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.23 Å2 0 Å2 0 Å2 2- - 0.62 Å2 0 Å2 3- - - -0.84 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.75→49.49 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1683 0 35 161 1879
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.016 0.02 1817 X-RAY DIFFRACTION r_bond_other_d0.006 0.02 1222 X-RAY DIFFRACTION r_angle_refined_deg1.672 1.92 2475 X-RAY DIFFRACTION r_angle_other_deg1.307 3 2952 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.11 5 214 X-RAY DIFFRACTION r_dihedral_angle_2_deg29.493 23.98 98 X-RAY DIFFRACTION r_dihedral_angle_3_deg12.799 15 286 X-RAY DIFFRACTION r_dihedral_angle_4_deg16.634 15 12 X-RAY DIFFRACTION r_chiral_restr0.098 0.2 250 X-RAY DIFFRACTION r_gen_planes_refined0.009 0.02 2053 X-RAY DIFFRACTION r_gen_planes_other0.006 0.02 403
Refine LS restraints NCS Ens-ID : 1 / 数 : 3486 / Refine-ID : X-RAY DIFFRACTION / Rms : 0.18 / タイプ : LOCAL / Weight : 0.05
LS精密化 シェル 解像度 : 1.752→1.798 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.262 84 - Rwork 0.25 1630 - all - 1714 - obs - - 93.92 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 36) 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 7.6485 14.4793 2.7248 27.6629 2.5806 30.6171 -0.263 0.1901 -0.2428 -0.4267 0.2872 -0.4744 -1.783 0.9569 -0.0242 0.3055 -0.0654 0.0549 0.2092 -0.0274 0.1966 30.209 32.591 58.112 2 2.9306 2.5308 1.3394 2.6338 2.0266 3.2301 0.1248 -0.0555 0.2134 0.1133 -0.0963 0.1639 0.0368 -0.046 -0.0285 0.1355 0.0082 0.003 0.1747 0.0051 0.134 19.707 17.211 55.064 3 3.5279 5.4638 1.5892 8.8406 3.9193 6.7175 -0.3583 0.1627 -0.1172 -0.5112 0.1943 -0.1681 0.1658 0.0319 0.1641 0.2513 0.0231 0.0308 0.2225 -0.0051 0.1532 14.824 4.329 40.889 4 2.755 2.5834 -0.4331 5.6568 -2.5811 1.5384 0.0595 0.043 -0.229 -0.1688 -0.0868 -0.197 0.1532 0.1149 0.0273 0.1521 0.0183 -0.0053 0.1876 -0.007 0.1592 13.739 4.25 46.101 5 1.8575 1.7977 1.5954 3.1972 4.4724 7.7245 0.146 -0.0334 -0.098 0.1934 -0.105 -0.0106 0.2211 -0.1535 -0.041 0.1638 -0.0098 -0.0099 0.1822 0.0073 0.1578 19.196 11.195 55.534 6 8.9196 1.4691 -1.0983 0.2473 -0.1796 0.1402 0.0299 -0.1889 -0.0196 0.0172 -0.0125 -0.0252 0.0122 0.0051 -0.0174 0.1705 -0.012 -0.0071 0.1902 -0.0085 0.1899 29.65 20.569 55.042 7 0.1333 0.3748 0.4703 1.6083 0.7206 2.7876 0.0419 0.0076 -0.0159 0.0264 -0.0902 0.0699 0.1625 0.133 0.0483 0.1618 -0.0048 0.0015 0.1902 0.0025 0.1802 25.042 10.308 54.092 8 12.7628 8.0192 1.1407 5.25 3.0594 26.1884 0.072 -0.0988 -0.4008 0.1644 -0.0981 -0.2391 1.1501 -0.3569 0.0261 0.3067 -0.0346 0.0721 0.0871 0.0259 0.1595 21.271 0.652 61.942 9 0.3494 -0.68 0.3611 2.1056 0.5872 5.3739 -0.0641 0.0488 -0.0555 0.1779 -0.1511 0.0102 0.2505 -0.0129 0.2152 0.1788 0.0032 0.0305 0.1874 0.0218 0.2313 26.971 7.39 55.415 10 9.4798 4.7712 1.4713 6.1298 -0.6809 3.707 -0.1071 0.5371 -0.0387 -0.051 0.1674 -0.3298 0.1698 0.0195 -0.0602 0.1752 -0.0201 0.0211 0.2452 0.0091 0.165 31.411 20.031 45.519 11 30.0028 3.8315 5.3096 0.9479 1.6427 3.1026 0.1156 0.5142 0.8176 -0.0899 -0.0773 0.0309 -0.1763 -0.0154 -0.0383 0.2007 0.0073 0.0034 0.3194 0.0433 0.173 15.791 21.839 39.264 12 5.05 -1.6535 2.2183 2.9752 -1.4289 1.6466 -0.0425 0.0386 0.076 -0.0494 -0.0127 0.0578 -0.092 0.0363 0.0553 0.1694 -0.0101 0.0035 0.2005 -0.0006 0.1484 12.435 19.24 43.605 13 27.1283 6.8603 -0.5995 5.7677 -1.2367 0.3139 -0.119 0.8863 -0.4411 -0.4672 0.0775 -0.295 0.0904 0.0042 0.0415 0.2179 -0.0522 0.0688 0.2715 -0.015 0.1605 25.601 17.729 41.036 14 3.4873 5.7383 0.8024 9.494 1.4992 1.0799 -0.2384 0.0999 -0.4367 -0.3864 0.177 -0.6711 0.2589 0.1308 0.0614 0.2896 0.0548 0.0522 0.3571 -0.0068 0.1936 24.637 12.939 42.051 15 6.0514 -1.5586 0.2022 2.9473 0.05 1.2116 -0.0356 -0.3415 0.0369 0.122 0.1067 0.135 0.1287 -0.058 -0.0712 0.15 -0.0115 -0.0057 0.2149 0.0184 0.1383 11.09 17.089 50.153 16 3.9201 -2.373 2.5655 2.8692 -1.7902 2.1376 -0.1991 -0.2162 0.2449 -0.1144 0.1608 0.0081 -0.0914 -0.132 0.0383 0.167 -0.0011 -0.0067 0.213 -0.0192 0.1748 11.633 24.57 49.875 17 6.1526 2.5197 0.5777 2.5882 1.3084 2.5591 0.0241 0.0652 0.2727 -0.0255 -0.0483 -0.0049 -0.0823 -0.1188 0.0242 0.1446 -0.0067 0.0041 0.1468 0.0008 0.1459 20.745 26.267 50.819 18 6.8209 -1.9754 -0.7395 0.7584 -0.3932 2.1314 -0.0413 -0.0539 0.424 0.0165 0.0118 -0.1355 -0.0947 0.1276 0.0295 0.2128 -0.0604 0.0062 0.1921 0.0198 0.1816 32.66 29.231 50.065 19 7.032 2.8098 -6.6745 4.9997 -2.4954 9.1279 0.262 -0.2885 0.0463 0.0621 -0.1167 -0.087 -0.1527 0.3619 -0.1454 0.1677 -0.0088 0.0112 0.1845 -0.0092 0.1068 36.475 17.207 62.521 20 2.4466 -0.1206 -2.3798 2.7769 -0.8203 6.1335 -0.1702 -0.1158 -0.0788 0.1249 0.1294 0.0403 0.1365 0.0415 0.0407 0.1866 0.0216 0.0421 0.1506 0.0176 0.1478 23.569 7.506 68.34 21 6.3556 -1.2167 5.7705 0.2755 -0.5793 12.0495 -0.2932 -0.8717 0.1599 0.0786 0.1732 -0.0148 -0.1653 -0.9873 0.12 0.2673 0.1431 0.1318 0.4006 0.083 0.2342 14.086 6.37 82.797 22 2.3865 0.6826 -0.3742 7.3866 1.4211 13.9108 -0.225 0.038 -0.1223 0.1606 0.4846 0.7713 0.5704 -1.7986 -0.2596 0.3495 0.018 0.2026 0.6306 0.2049 0.4264 12.369 4.122 78.435 23 7.5438 2.7974 -2.1725 4.1322 -1.0104 2.0133 -0.0074 -0.063 0.0578 0.0661 0.1034 0.1186 -0.289 -0.0724 -0.0961 0.2281 0.027 0.0244 0.2032 -0.0006 0.1458 21.362 12.889 68.198 24 3.5533 0.2342 -0.3641 2.9946 0.7801 2.1806 0.1247 -0.2747 0.0431 0.1274 0.0171 -0.0632 -0.4782 0.0705 -0.1419 0.3079 0.0399 0.0363 0.2379 -0.0129 0.1646 23.868 18.117 71.746 25 1.1738 -2.1839 -3.228 10.5874 0.1771 14.4088 0.0568 0.3405 -0.1914 -0.3641 -0.2187 0.552 -0.1835 -1.4034 0.1619 0.2091 0.0345 0.0356 0.3291 -0.0115 0.2134 14.061 11.899 65.56 26 28.5547 -2.995 10.9002 4.5404 -9.1853 19.5016 -0.3814 0.8887 -0.0315 0.3063 0.3172 -0.0221 -0.7437 -0.5875 0.0642 0.305 0.3127 -0.0603 0.6452 -0.1018 0.0646 11.523 18.719 64.404 27 33.435 6.0811 6.066 2.1165 2.3903 3.1 0.2197 -1.1584 0.2541 -0.0259 -0.2074 0.03 -0.4467 -0.3316 -0.0123 0.4622 0.0994 0.0396 0.259 -0.0018 0.145 18.982 18.256 74.753 28 11.1019 -2.9515 -0.8425 15.1465 -7.1731 3.8775 0.257 -1.2773 0.6574 0.9554 -0.6225 -0.9363 -0.5539 0.6109 0.3655 0.3932 -0.1352 -0.0868 0.5041 -0.0136 0.2638 31.417 17.849 79.959 29 3.7177 1.6114 12.9224 0.712 5.6209 44.9461 -0.2249 0.6906 0.2686 0.0762 -0.2549 0.1039 0.7127 2.2269 0.4797 0.8082 0.5362 0.3511 1.3269 0.3092 0.1639 30.183 1.317 84.413 30 8.7538 -1.3051 0.474 0.3057 -0.7456 6.9822 -0.2875 -0.4643 -0.0751 0.1162 0.131 0.0188 0.469 0.4283 0.1564 0.4166 0.2886 0.1279 0.4116 0.1489 0.1506 26.897 1.146 79.528 31 3.4847 4.8472 -0.0201 6.7618 -0.0376 0.0176 0.9517 -0.8134 0.1727 1.3688 -1.0469 0.211 -0.0642 0.0426 0.0952 1.1042 -0.1173 -0.0305 0.5505 0.0046 0.1888 26.3 14.535 82.691 32 13.1004 0.9209 -3.9666 0.4256 1.52 10.1775 0.3363 -0.6487 1.1594 -0.1268 -0.0495 0.1019 -0.8687 0.2152 -0.2868 0.3136 0.0391 0.0981 0.1827 -0.0214 0.2344 21.449 13.743 82.546 33 6.7459 0.4042 -3.6692 7.254 -0.1088 1.9983 -0.4256 -0.0328 -0.4646 0.3516 0.1617 0.1568 0.2406 0.0185 0.2639 0.2124 0.0535 0.0528 0.1647 0.0726 0.1505 25.119 0.242 73.868 34 10.5509 -3.4785 -2.0481 4.6826 -3.7792 6.011 -0.2771 -0.5199 -0.7138 0.0171 -0.0131 0.1133 0.1375 0.3439 0.2902 0.183 0.0645 0.0457 0.2204 0.0467 0.1925 31.953 1.822 71.332 35 3.502 0.9254 -1.2382 2.515 -1.2824 6.9628 0.0089 -0.3114 -0.3183 0.4079 -0.0118 -0.0053 -0.3447 0.4741 0.0029 0.1925 0.0179 -0.0067 0.1843 0.0176 0.115 32.566 9.864 72.52 36 16.8097 0.9848 4.2748 6.7095 0.5376 1.1012 -0.102 -0.089 0.4277 -0.0508 0.0013 -0.4599 -0.0464 -0.0342 0.1007 0.4198 -0.0888 0.0231 0.3105 -0.0192 0.1033 36.613 18.952 70.928
精密化 TLSグループ 大きな表を表示 (5 x 36) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A19 - 24 2 X-RAY DIFFRACTION 2 A25 - 32 3 X-RAY DIFFRACTION 3 A33 - 36 4 X-RAY DIFFRACTION 4 A37 - 41 5 X-RAY DIFFRACTION 5 A42 - 45 6 X-RAY DIFFRACTION 6 A46 - 51 7 X-RAY DIFFRACTION 7 A52 - 57 8 X-RAY DIFFRACTION 8 A58 - 62 9 X-RAY DIFFRACTION 9 A63 - 68 10 X-RAY DIFFRACTION 10 A69 - 73 11 X-RAY DIFFRACTION 11 A74 - 81 12 X-RAY DIFFRACTION 12 A82 - 86 13 X-RAY DIFFRACTION 13 A87 - 91 14 X-RAY DIFFRACTION 14 A92 - 96 15 X-RAY DIFFRACTION 15 A97 - 101 16 X-RAY DIFFRACTION 16 A102 - 106 17 X-RAY DIFFRACTION 17 A107 - 114 18 X-RAY DIFFRACTION 18 A115 - 121 19 X-RAY DIFFRACTION 19 B20 - 25 20 X-RAY DIFFRACTION 20 B26 - 31 21 X-RAY DIFFRACTION 21 B32 - 36 22 X-RAY DIFFRACTION 22 B37 - 42 23 X-RAY DIFFRACTION 23 B43 - 48 24 X-RAY DIFFRACTION 24 B49 - 54 25 X-RAY DIFFRACTION 25 B55 - 59 26 X-RAY DIFFRACTION 26 B60 - 64 27 X-RAY DIFFRACTION 27 B65 - 70 28 X-RAY DIFFRACTION 28 B71 - 76 29 X-RAY DIFFRACTION 29 B77 - 81 30 X-RAY DIFFRACTION 30 B82 - 86 31 X-RAY DIFFRACTION 31 B87 - 91 32 X-RAY DIFFRACTION 32 B92 - 96 33 X-RAY DIFFRACTION 33 B97 - 102 34 X-RAY DIFFRACTION 34 B103 - 107 35 X-RAY DIFFRACTION 35 B108 - 113 36 X-RAY DIFFRACTION 36 B114 - 120