ソフトウェア 名称 バージョン 分類 PHENIX(1.11.1_2575: ???)精密化 HKL-2000データ削減 HKL-2000データスケーリング PHASER位相決定
精密化 構造決定の手法 : 分子置換 / 解像度 : 2.148→29.737 Å / SU ML : 0.22 / 交差検証法 : FREE R-VALUE / σ(F) : 1.36 / 位相誤差 : 17.92 Rfactor 反射数 %反射 Rfree 0.2421 143 5.02 % Rwork 0.1957 - - obs 0.1983 2848 99.27 %
溶媒の処理 減衰半径 : 0.9 Å / VDWプローブ半径 : 1.11 Å精密化ステップ サイクル : LAST / 解像度 : 2.148→29.737 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 515 0 0 84 599
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.004 561 X-RAY DIFFRACTION f_angle_d1.189 785 X-RAY DIFFRACTION f_dihedral_angle_d5.239 362 X-RAY DIFFRACTION f_chiral_restr0.085 73 X-RAY DIFFRACTION f_plane_restr0.004 114
LS精密化 シェル 解像度 : 2.148→2.19 ÅRfactor 反射数 %反射 Rfree 0.2421 143 - Rwork 0.1957 2705 - obs - - 99 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 14) 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 3.4003 1.429 1.339 1.2817 0.5986 0.6223 -0.1886 0.6262 0.0804 -0.245 0.0153 -0.0269 -0.4942 0.0929 -0.0077 0.1782 0.0538 -0.0173 0.2335 0.0599 0.2279 19.3764 9.5883 10.5971 2 1.1303 -1.0509 -0.8112 2.0308 1.7119 1.4536 0.0182 -0.0215 -0.338 -0.3286 -0.6018 0.0249 0.6257 0.1315 -0.1327 0.2333 0.0547 0.0453 0.3402 0.027 0.1889 8.3504 8.9949 28.2549 3 1.7919 -0.2641 2.2798 1.1116 1.2267 5.3688 -0.427 -0.17 0.1244 0.385 0.1552 -0.1507 0.2963 0.6414 0.053 0.2034 0.0325 -0.0055 0.0887 0.0019 0.1592 -1.3602 11.1703 39.771 4 1.1514 -0.2039 -0.8828 0.526 0.7384 1.3627 0.4006 0.1107 0.1735 -0.0668 -0.1483 0.1276 -0.4684 -0.2199 0.0442 0.1541 0.0411 0.0055 0.1109 -0.0142 0.1647 -15.4674 12.2246 48.4369 5 2.0001 2 -8.5214 2 2.5095 7.1176 0.2253 -0.6263 -0.3517 0.922 -0.6401 0.3471 -0.5798 -1.0985 0.3812 0.1775 -0.114 0.0786 0.4252 -0.1023 0.2417 -24.2761 9.5807 60.5912 6 1.3831 0.0005 0.9775 0.6243 0.2614 0.8229 0.0057 -0.2494 -0.3198 0.1738 0.1596 -0.2449 0.1762 0.3327 0.2857 0.1928 0.0275 0.0311 0.1756 0.0207 0.2522 20.3297 10.5522 16.7199 7 4.7902 1.9662 -0.5645 1.9403 -0.2666 0.0683 0.591 -0.3811 1.0322 0.2888 -0.0273 0.1316 -0.3125 -0.5912 0.1086 0.1727 0.0523 0.0164 0.3149 -0.0119 0.179 6.0732 13.9676 28.0667 8 0.4184 -0.3558 0.0656 0.3779 0.0504 0.3834 0.055 0.0433 0.2126 0.0123 0.0719 0.1377 0.2986 -0.0097 0.0015 0.1245 0.02 -0.0272 0.2172 0.001 0.1206 -12.4393 9.1573 45.4801 9 1.0133 0.2984 -0.2066 0.7598 -0.0912 0.0442 0.125 -0.1656 0.299 0.148 -0.0562 0.5069 0.0384 -0.094 -0.1386 0.1728 -0.2853 -0.0243 0.3447 0.1429 0.2094 -21.5558 10.7635 65.0329 10 0.4069 0.6094 -0.0914 3.7274 -1.5615 1.2397 0.1643 -0.0838 -0.0619 0.4076 -0.2258 -0.4975 -0.2775 0.0889 -0.2151 0.1127 -0.0151 -0.036 0.2032 0.0062 0.1403 19.8874 14.0625 12.4789 11 1.2262 -1.5237 -0.9973 1.892 1.1748 4.1615 0.2529 0.4561 0.6756 -0.6652 -0.064 0.2904 -0.5578 -0.1831 0.0677 0.3208 -0.0854 0.0422 0.367 -0.0362 0.1749 5.1615 10.4663 23.1257 12 1.0097 -0.8351 -0.0781 0.8781 -0.3037 0.7388 -0.0982 -0.0237 -0.046 -0.0447 0.1302 0.3007 0.1504 -0.0822 0.1041 0.1645 0.0497 -0.0697 0.0102 -0.0166 0.1566 -2.9874 6.5776 38.2352 13 1.7008 -0.1696 0.237 0.0237 -0.0097 0.043 -0.0298 -0.3792 -0.2469 -0.0498 0.0063 0.1914 -0.087 -0.0544 0.0222 0.1584 -0.0019 -0.0164 0.0602 0.0048 0.1159 -12.4256 11.4297 51.6051 14 2.758 -0.0534 -0.643 4.2934 0.0119 1.5507 0.0559 -0.1717 -0.4148 0.4393 -0.173 0.9263 -0.1126 0.1888 0.1872 0.1938 0.0888 0.0577 0.2809 -0.0498 0.2366 -23.1587 14.5794 60.4164
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 1 through 7 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 9 through 13 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 14 through 18 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 19 through 25 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 27 through 28 )6 X-RAY DIFFRACTION 6 chain 'B' and (resid 0 through 6 )7 X-RAY DIFFRACTION 7 chain 'B' and (resid 7 through 12 )8 X-RAY DIFFRACTION 8 chain 'B' and (resid 13 through 24 )9 X-RAY DIFFRACTION 9 chain 'B' and (resid 25 through 27 )10 X-RAY DIFFRACTION 10 chain 'C' and (resid 0 through 6 )11 X-RAY DIFFRACTION 11 chain 'C' and (resid 7 through 12 )12 X-RAY DIFFRACTION 12 chain 'C' and (resid 13 through 17 )13 X-RAY DIFFRACTION 13 chain 'C' and (resid 18 through 24 )14 X-RAY DIFFRACTION 14 chain 'C' and (resid 25 through 28 )