ソフトウェア 名称 バージョン 分類 PHENIX(dev_5295: ???)精密化 Aimlessデータスケーリング XDSデータ削減 PHASER位相決定
精密化 構造決定の手法 : 分子置換 / 解像度 : 1.4→48.71 Å / SU ML : 0.15 / 交差検証法 : FREE R-VALUE / σ(F) : 1.34 / 位相誤差 : 17.6 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.1881 4157 5.01 % Rwork 0.1623 - - obs 0.1636 83046 99.14 %
溶媒の処理 減衰半径 : 0.9 Å / VDWプローブ半径 : 1.1 Å / 溶媒モデル : FLAT BULK SOLVENT MODEL精密化ステップ サイクル : LAST / 解像度 : 1.4→48.71 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3197 0 122 369 3688
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.008 3487 X-RAY DIFFRACTION f_angle_d1.084 4770 X-RAY DIFFRACTION f_dihedral_angle_d18.287 1357 X-RAY DIFFRACTION f_chiral_restr0.081 533 X-RAY DIFFRACTION f_plane_restr0.011 607
LS精密化 シェル 大きな表を表示 (7 x 30) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.4-1.42 0.3202 122 0.3125 2638 X-RAY DIFFRACTION 100 1.42-1.43 0.279 140 0.2634 2587 X-RAY DIFFRACTION 100 1.43-1.45 0.2849 136 0.2589 2641 X-RAY DIFFRACTION 100 1.45-1.47 0.2267 152 0.2292 2606 X-RAY DIFFRACTION 100 1.47-1.49 0.2392 130 0.2169 2608 X-RAY DIFFRACTION 100 1.49-1.51 0.2113 139 0.2092 2659 X-RAY DIFFRACTION 100 1.51-1.53 0.2499 133 0.1906 2606 X-RAY DIFFRACTION 100 1.53-1.55 0.2256 135 0.1976 2623 X-RAY DIFFRACTION 100 1.55-1.58 0.2151 135 0.1876 2598 X-RAY DIFFRACTION 100 1.58-1.6 0.2004 130 0.1789 2672 X-RAY DIFFRACTION 100 1.6-1.63 0.196 123 0.1769 2623 X-RAY DIFFRACTION 100 1.63-1.66 0.2219 155 0.1706 2617 X-RAY DIFFRACTION 100 1.66-1.69 0.2033 159 0.174 2644 X-RAY DIFFRACTION 100 1.69-1.73 0.2047 152 0.1716 2609 X-RAY DIFFRACTION 100 1.73-1.76 0.2149 121 0.1745 2630 X-RAY DIFFRACTION 100 1.76-1.8 0.1976 124 0.1706 2655 X-RAY DIFFRACTION 100 1.8-1.85 0.19 142 0.1652 2621 X-RAY DIFFRACTION 99 1.85-1.9 0.2164 150 0.1566 2617 X-RAY DIFFRACTION 99 1.9-1.96 0.1749 136 0.1498 2627 X-RAY DIFFRACTION 100 1.96-2.02 0.1845 142 0.1575 2627 X-RAY DIFFRACTION 100 2.02-2.09 0.1941 144 0.1536 2665 X-RAY DIFFRACTION 100 2.09-2.18 0.1644 141 0.1522 2627 X-RAY DIFFRACTION 99 2.18-2.27 0.1691 151 0.148 2619 X-RAY DIFFRACTION 99 2.27-2.39 0.1979 119 0.151 2679 X-RAY DIFFRACTION 99 2.39-2.54 0.1488 151 0.1477 2621 X-RAY DIFFRACTION 99 2.54-2.74 0.1691 146 0.1526 2636 X-RAY DIFFRACTION 98 2.74-3.02 0.188 123 0.1584 2647 X-RAY DIFFRACTION 98 3.02-3.45 0.1727 142 0.1603 2619 X-RAY DIFFRACTION 97 3.45-4.35 0.174 129 0.1423 2629 X-RAY DIFFRACTION 96 4.35-48.71 0.1891 155 0.1583 2639 X-RAY DIFFRACTION 93
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 11) 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 1.7207 0.8457 -0.9377 0.4315 -0.5387 0.872 -0.3818 0.0319 -0.3486 -0.0527 0.1109 -0.2158 0.3257 0.0441 -0.2032 0.1704 0.0344 0.0118 0.1362 0.0616 0.2711 9.5151 -18.7135 23.8104 2 0.3868 0.2778 -0.2861 0.6909 -0.0299 0.3301 -0.0997 -0.1611 -0.0666 0.0843 -0.1181 -0.0564 0.1757 0.1574 -0.253 0.172 0.0287 -0.0068 0.206 0.1044 0.1834 2.4158 -15.9956 27.8523 3 0.3743 0.1345 -0.2022 0.1309 0.0388 0.1935 -0.0219 0.0941 -0.0299 -0.034 0.0082 0.0438 0.0083 -0.1085 -0.0003 0.1325 -0.0027 0.004 0.1343 0.0008 0.1136 -9.7927 -3.4839 6.8204 4 0.0957 -0.0116 0.0398 0.0488 0.06 0.0992 -0.0577 0.1021 -0.2035 -0.155 0.0922 0.0148 0.1607 -0.2503 0.0004 0.2237 -0.0508 0.0111 0.1679 -0.0212 0.2559 -8.9476 -16.6457 4.5454 5 0.2331 -0.1335 -0.0666 0.3639 -0.3176 0.4516 -0.0244 0.0638 -0.134 -0.0981 -0.0059 -0.016 0.1548 0.0488 -0.0382 0.1759 -0.0151 0.0124 0.1287 -0.0258 0.1359 -5.3756 -11.7507 1.3672 6 0.4929 0.1594 -0.4288 0.855 -0.0893 1.1246 -0.052 0.1975 -0.0157 -0.1057 0.0346 0.0334 -0.0207 -0.1235 -0.0001 0.1484 0.0019 0.0021 0.1831 -0.0002 0.1198 -6.8018 0.1008 -3.3748 7 0.6665 -0.3686 -0.0595 0.3268 0.2566 0.4061 -0.0392 0.0463 0.0598 0.0537 -0.047 0.0781 -0.0741 -0.0464 -0.0013 0.1362 0.0042 0.0012 0.165 0.019 0.1487 -22.1426 -1.5996 17.4991 8 0.3498 0.0523 0.0578 0.2776 0.0915 0.0677 -0.011 -0.0753 -0.0915 0.0205 0.0076 -0.0712 0.0135 0.0305 0 0.1289 0.0069 0.0041 0.1227 0.015 0.1403 5.8454 -4.2641 17.4975 9 0.1065 0.1545 0.0166 0.2157 0.0155 0.0144 0.124 -0.3036 0.061 0.0893 0.0366 0.0983 0.0041 0.0026 0.0002 0.1796 -0.0042 0.0405 0.209 -0.0107 0.1934 1.599 5.8595 25.3744 10 0.577 -0.002 -0.1617 0.2451 -0.0153 0.0329 0.0052 -0.0624 0.1365 -0.003 0.0206 0.0278 -0.0111 -0.0178 -0 0.1299 0.0012 0.0101 0.1263 -0.01 0.1365 4.6285 7.1807 19.0792 11 0.8829 0.2535 -0.0956 0.7953 0.147 0.5368 -0.0112 0.0078 -0.0078 -0.0175 0.0228 -0.0386 0.0155 0.0842 0 0.122 0.0032 0.007 0.1336 0.0022 0.1281 13.9316 2.034 11.9118
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 7 through 23 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 24 through 48 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 49 through 93 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 94 through 104 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 105 through 147 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 148 through 210 )7 X-RAY DIFFRACTION 7 chain 'B' and (resid 7 through 48 )8 X-RAY DIFFRACTION 8 chain 'B' and (resid 49 through 93 )9 X-RAY DIFFRACTION 9 chain 'B' and (resid 94 through 104 )10 X-RAY DIFFRACTION 10 chain 'B' and (resid 105 through 147 )11 X-RAY DIFFRACTION 11 chain 'B' and (resid 148 through 209 )