ソフトウェア 名称 バージョン 分類 PHENIX(1.12_2829: ???)精密化 xia2データスケーリング PDB_EXTRACT3.24 データ抽出 xia2データ削減 PHENIX位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 6DBA解像度 : 1.65→45.313 Å / SU ML : 0.19 / 交差検証法 : THROUGHOUT / σ(F) : 1.33 / 位相誤差 : 20.57 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.2227 1233 5.1 % Rwork 0.185 - - obs 0.1868 24176 97.83 %
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精密化ステップ サイクル : LAST / 解像度 : 1.65→45.313 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1752 0 15 167 1934
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.01 1830 X-RAY DIFFRACTION f_angle_d1.152 2484 X-RAY DIFFRACTION f_dihedral_angle_d12.577 1077 X-RAY DIFFRACTION f_chiral_restr0.06 258 X-RAY DIFFRACTION f_plane_restr0.007 318
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 (%)1.65-1.7161 0.2911 132 0.2485 2441 X-RAY DIFFRACTION 95 1.7161-1.7942 0.261 155 0.2162 2526 X-RAY DIFFRACTION 100 1.7942-1.8888 0.2434 151 0.1919 2564 X-RAY DIFFRACTION 100 1.8888-2.0071 0.2003 139 0.1786 2564 X-RAY DIFFRACTION 100 2.0071-2.1621 0.2611 144 0.1789 2562 X-RAY DIFFRACTION 100 2.1621-2.3797 0.2447 123 0.1867 2594 X-RAY DIFFRACTION 100 2.3797-2.724 0.2161 143 0.1875 2573 X-RAY DIFFRACTION 99 2.724-3.4317 0.2027 123 0.1742 2634 X-RAY DIFFRACTION 98 3.4317-45.3299 0.2094 123 0.183 2485 X-RAY DIFFRACTION 90
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 15) 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 0.3508 -0.2266 -0.2628 0.1616 -0.0857 0.418 0.0396 -0.0931 0.0335 0.0261 -0.048 0.0056 -0.017 0.2771 0.0001 0.1927 -0.0084 -0.0024 0.178 0.0072 0.1961 19.2105 47.0233 10.2189 2 0.9791 1.0708 1.4922 2.9306 1.2432 3.6788 -0.6203 -0.5954 -0.6799 -0.2999 -0.6506 0.0647 -0.2082 -0.5374 -1.0193 0.2462 0.1501 0.051 0.3896 -0.0032 0.4574 3.4218 53.6276 11.7752 3 1.0006 0.5176 -0.0625 0.2094 -0.0584 0.3046 -0.1531 0.1189 0.0712 0.1968 0.1267 0.1034 0.1687 -0.097 -0.0218 0.2105 0.0117 -0.0112 0.1403 -0.023 0.1814 13.096 37.2378 5.1802 4 0.1015 0.2947 0.0303 0.6187 0.1119 0.6778 0.309 0.218 -0.4792 -0.4541 0.1063 0.2555 0.4919 0.2831 0.0709 0.186 0.0013 -0.0418 0.192 0.039 0.1963 14.8625 43.8006 0.4282 5 0.4979 -0.5617 0.1889 1.2038 -0.1266 0.1138 0.0007 -0.1067 -0.3892 0.1896 0.1838 0.1509 -0.0675 0.4488 0.0015 0.2254 0.0327 -0.0403 0.3047 0.0286 0.192 24.9038 42.9862 6.6464 6 0.4667 -0.2481 -0.2846 0.7327 0.1576 0.5346 0.0563 -0.032 -0.0212 0.108 0.0759 0.2886 -0.1029 -0.0204 -0.0003 0.203 0.0064 0.0074 0.1408 0.0031 0.1745 13.7536 47.9876 10.9779 7 0.9195 -0.1643 0.0426 0.3808 0.0799 -0.0148 -0.0552 0.0986 -0.0701 -0.2655 0.3542 -0.0042 0.1381 -0.0718 0.1931 0.2811 -0.0546 -0.0085 0.2015 0.0298 0.1853 -5.9002 19.9354 10.2955 8 0.8572 -0.4711 -0.3791 1.3191 0.6437 0.6204 0.0553 -0.351 0.2218 0.4361 0.0961 -0.3559 -0.0372 -0.1653 0.0715 0.2624 0.0081 -0.0068 0.2004 -0.0088 0.1738 -3.4227 30.5474 13.8293 9 2.0382 -0.2355 0.3948 0.3759 0.0488 0.1108 -0.3801 -0.7957 0.3492 -0.6226 -0.3291 -0.2069 0.0608 0.3048 -0.1123 0.3329 0.0455 -0.0024 0.2808 0.1271 0.5661 11.3924 20.2899 12.4567 10 0.8928 0.6005 -0.2401 0.3751 -0.2612 0.5937 -0.1821 0.0785 0.249 0.1758 0.2258 -0.3207 -0.1218 -0.0875 0.0029 0.2109 0.0142 0.0055 0.1206 0.0306 0.163 1.8584 34.6216 5.1251 11 0.3964 0.4419 0.3653 0.5031 0.3459 1.0042 -0.0598 0.2596 0.3799 -0.0345 -0.1177 0.1054 -0.0006 -0.6683 -0.0493 0.2952 0.0017 -0.0105 0.1868 0.041 0.1501 -2.9942 29.7212 2.1119 12 0.3071 -0.1962 0.1299 0.0789 0.0248 0.2121 -0.1053 -0.2214 0.1343 0.308 0.212 0.4165 0.0518 -0.5693 0.0586 0.2621 0.0498 0.0026 0.3265 0.0389 0.2504 -9.8314 31.7681 8.6216 13 1.0444 0.1574 -0.0319 1.2198 -0.1889 0.4362 0.0054 -0.0579 0.0168 -0.0415 0.1513 -0.377 -0.0058 -0.2072 0.1411 0.2922 -0.0069 -0.0312 0.1489 0.012 0.1732 1.1229 23.6556 8.9961 14 1.5308 -0.7422 -0.5483 0.3836 0.3058 0.2182 0.2545 -0.2618 0.6753 -0.0738 -0.2722 -0.3244 -0.0709 -0.2353 0.035 0.3322 0.0041 0.011 0.2628 -0.0198 0.3209 1.9418 35.4922 21.1425 15 0.9479 0.1124 -0.1636 0.0492 -0.0364 0.159 0.4123 -0.3853 -0.74 0.0241 -0.3058 -0.0664 0.0857 0.0832 0.1151 0.3382 -0.0547 -0.0919 0.1457 -0.0054 0.2861 -1.0399 13.5166 7.8286
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 2 through 39 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 40 through 45 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 46 through 60 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 61 through 73 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 74 through 83 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 84 through 117 )7 X-RAY DIFFRACTION 7 chain 'B' and (resid 2 through 17 )8 X-RAY DIFFRACTION 8 chain 'B' and (resid 18 through 39 )9 X-RAY DIFFRACTION 9 chain 'B' and (resid 40 through 45 )10 X-RAY DIFFRACTION 10 chain 'B' and (resid 46 through 64 )11 X-RAY DIFFRACTION 11 chain 'B' and (resid 65 through 72 )12 X-RAY DIFFRACTION 12 chain 'B' and (resid 73 through 83 )13 X-RAY DIFFRACTION 13 chain 'B' and (resid 84 through 100 )14 X-RAY DIFFRACTION 14 chain 'B' and (resid 101 through 111 )15 X-RAY DIFFRACTION 15 chain 'B' and (resid 112 through 118 )