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 SOLVE2.13 位相決定 Show RESOLVE2.15 位相決定 Show REFMAC精密化 Show PDB_EXTRACT3.1 データ抽出 Show HKL-2000データ収集 DENZOデータ削減 HKL-2000データスケーリング
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.247→81.52 Å / Cor.coef. Fo :Fc : 0.962 / Cor.coef. Fo :Fc free : 0.942 / WRfactor Rfree : 0.2135 / WRfactor Rwork : 0.1659 / Occupancy max : 1 / Occupancy min : 0.5 / FOM work R set : 0.8753 / SU B : 11.974 / SU ML : 0.135 / SU R Cruickshank DPI : 0.2719 / SU Rfree : 0.1973 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.272 / ESU R Free : 0.197 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDEDRfactor 反射数 %反射 Selection details Rfree 0.2098 4019 5 % RANDOM Rwork 0.1649 - - - obs 0.1672 76211 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 : 1.4 Å / 溶媒モデル : MASK原子変位パラメータ Biso max : 183.06 Å2 / Biso mean : 41.7704 Å2 / Biso min : 14.19 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.21 Å2 0 Å2 0.46 Å2 2- - -0.89 Å2 0 Å2 3- - - 1.35 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.247→81.52 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 11915 0 81 845 12841
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.007 0.021 12315 X-RAY DIFFRACTION r_angle_refined_deg1.029 1.96 16707 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.201 5 1488 X-RAY DIFFRACTION r_dihedral_angle_2_deg38.093 22.798 629 X-RAY DIFFRACTION r_dihedral_angle_3_deg13.702 15 1947 X-RAY DIFFRACTION r_dihedral_angle_4_deg19.497 15 123 X-RAY DIFFRACTION r_chiral_restr0.07 0.2 1767 X-RAY DIFFRACTION r_gen_planes_refined0.004 0.021 9666 X-RAY DIFFRACTION r_mcbond_it1.083 3.5 7437 X-RAY DIFFRACTION r_mcangle_it1.812 5 11976 X-RAY DIFFRACTION r_scbond_it1.261 3.5 4878 X-RAY DIFFRACTION r_scangle_it1.847 5 4731
LS精密化 シェル 解像度 : 2.247→2.306 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.291 264 - Rwork 0.223 5361 - all - 5625 - obs - - 94.41 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 20) 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 1.6459 0.2266 0.4603 0.8419 0.3327 2.0076 0.075 -0.2019 0.0612 0.2414 -0.094 0.2564 -0.0005 -0.0005 0.019 0.1201 -0.0221 0.0799 0.044 -0.0214 0.0988 -1.384 151.682 55.991 2 33.4991 -19.7468 17.1693 26.9216 -13.0972 9.4917 -1.5422 -1.7541 2.9274 2.1692 0.0489 -1.9198 -1.3176 0.4707 1.4933 0.6107 -0.6526 -0.2148 2.137 -0.1374 0.28 18.721 155.964 72.655 3 0.0737 0.2338 -0.0182 1.6186 0.5869 0.9044 -0.0031 -0.0599 -0.049 0.1375 0.0559 0.0045 -0.0039 0.1563 -0.0528 0.1222 0.0061 0.0249 0.1839 0.0064 0.1663 5.77 131.597 51.29 4 0.6276 0.1535 -0.4815 2.0391 0.0478 1.1402 0.0047 0.0374 -0.0876 0.0992 -0.0345 0.3278 0.0911 -0.1285 0.0298 0.0189 -0.0273 0.0072 0.0516 -0.015 0.2044 -12.006 122.475 42.245 5 0.9475 -0.3417 -0.1395 1.4342 0.3972 2.1376 0.0446 0.3305 -0.3494 -0.4955 -0.0001 0.333 -0.0143 -0.1162 -0.0444 0.2327 -0.0631 -0.0942 0.1972 -0.1505 0.2382 -4.634 118.07 16.153 6 1.7454 0.1208 -0.0139 4.2883 0.1589 2.206 -0.0718 0.2744 0.0572 -0.8072 0.186 0.6152 0.0856 -0.1045 -0.1142 0.1932 -0.0405 -0.1902 0.112 0.0168 0.2131 -12.703 142.324 17.458 7 3.7561 -1.2585 4.019 13.3998 7.4635 12.4527 0.0979 0.7401 -0.5169 -1.7468 -0.1781 0.0701 0.1805 0.306 0.0802 0.9133 -0.1901 0.1375 0.4967 -0.1357 0.4322 -5.166 131.347 2.898 8 7.3863 1.4079 2.774 0.8131 -0.0751 6.8074 -0.1599 0.7996 -0.556 -0.2837 0.4133 -0.5698 -0.3221 0.7903 -0.2535 0.4337 -0.0629 0.1432 0.4303 -0.3477 0.5466 6.625 149.56 17.598 9 2.123 0.0996 0.4775 2.3835 0.0284 1.3293 0.0207 0.1976 0.1929 -0.2641 0.0295 0.1387 -0.2242 0.0724 -0.0501 0.0947 0.0029 -0.0111 0.0419 0.0192 0.0895 3.349 164.03 27.799 10 2.2949 -0.0801 1.4347 1.2444 -0.1224 1.8123 0.0085 -0.2726 0.2227 0.2362 -0.0573 -0.0189 -0.1933 0.0096 0.0488 0.1279 -0.0811 0.0276 0.0941 -0.0444 0.0519 19.721 164.592 49.254 11 2.187 0.7425 -0.4719 1.9085 -0.3983 1.9096 0.12 -0.1418 -0.2561 0.294 -0.0742 -0.2809 0.0752 0.1849 -0.0458 0.0903 0.0428 -0.0634 0.0783 0.027 0.1618 24.244 119.586 48.17 12 11.3442 0.0971 -5.0909 12.0831 -0.3076 13.4292 0.3172 -1.4195 -1.0722 2.1963 0.0989 0.9292 0.6263 -0.8947 -0.4161 0.4946 -0.1494 0.0497 0.5279 0.1864 0.2982 7.489 111.419 64.233 13 0.201 -0.1188 -0.0037 3.9188 0.4245 0.0939 0.0373 -0.066 -0.0461 0.4444 -0.0693 0.0849 0.0632 0.0887 0.0319 0.1307 -0.0105 0.0189 0.1942 0.0406 0.1114 17.773 140.435 52.42 14 0.7172 0.4717 0.0173 2.5687 0.5105 0.6528 0.0774 -0.0275 -0.047 0.3003 0.0126 -0.3352 -0.0064 0.2274 -0.09 0.0499 -0.0433 -0.056 0.1741 -0.004 0.115 33.153 149.78 46.246 15 1.3702 -1.0831 0.6904 3.0454 3.1982 6.3426 0.1118 0.3095 0.1399 -0.6738 0.0189 -0.2212 -0.9974 0.6409 -0.1307 0.2473 -0.1435 0.0453 0.2214 0.0073 0.1224 27.855 157.462 29.577 16 0.6369 -0.1661 -0.2348 2.43 -0.918 2.048 -0.0669 0.2022 -0.0654 -0.31 0.0371 -0.1882 0.0465 0.0035 0.0299 0.0627 -0.0496 0.0519 0.2063 -0.0274 0.0584 29.569 140.505 14.026 17 2.5877 -0.9713 0.4357 9.2403 -5.3601 7.6458 0.1448 0.275 0.3875 0.0073 0.0087 0.4354 -1.0686 -0.7871 -0.1534 0.3142 0.1448 0.0089 0.2697 0.0123 0.0992 21.717 155.697 6.391 18 10.2037 2.8298 -2.6131 3.3063 -0.9342 1.3905 -0.1823 1.1091 0.2515 -1.0136 -0.1002 0.088 -0.0259 -0.3012 0.2825 0.5004 0.0652 -0.0391 0.2892 0.0316 0.287 4.32 129.926 14.381 19 2.0723 1.0401 -0.1249 2.6071 0.3809 1.1181 -0.1863 0.3896 -0.2006 -0.5065 0.1893 0.052 0.1447 0.1238 -0.003 0.1597 -0.0181 0.0017 0.1156 -0.0739 0.0755 12.295 115.956 16.902 20 1.6272 0.0564 -1.2988 1.1694 0.0751 2.8055 -0.1289 -0.0834 -0.3789 0.0193 -0.0195 0.0522 0.4223 0.179 0.1484 0.1059 0.0104 -0.0004 0.0173 0.0046 0.2126 1.335 108.602 39.874
精密化 TLSグループ 大きな表を表示 (5 x 20) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A6 - 128 2 X-RAY DIFFRACTION 2 A129 - 142 3 X-RAY DIFFRACTION 3 A143 - 190 4 X-RAY DIFFRACTION 4 A191 - 363 5 X-RAY DIFFRACTION 5 A364 - 395 6 X-RAY DIFFRACTION 6 B6 - 132 7 X-RAY DIFFRACTION 7 B133 - 156 8 X-RAY DIFFRACTION 8 B157 - 182 9 X-RAY DIFFRACTION 9 B183 - 326 10 X-RAY DIFFRACTION 10 B327 - 397 11 X-RAY DIFFRACTION 11 C6 - 127 12 X-RAY DIFFRACTION 12 C128 - 147 13 X-RAY DIFFRACTION 13 C148 - 187 14 X-RAY DIFFRACTION 14 C188 - 337 15 X-RAY DIFFRACTION 15 C338 - 382 16 X-RAY DIFFRACTION 16 D5 - 127 17 X-RAY DIFFRACTION 17 D128 - 160 18 X-RAY DIFFRACTION 18 D161 - 185 19 X-RAY DIFFRACTION 19 D186 - 320 20 X-RAY DIFFRACTION 20 D321 - 397