ソフトウェア 名称 バージョン 分類 MAR345データ収集 PHASER位相決定 REFMAC5.5.0109精密化 MOSFLMデータ削減 SCALAデータスケーリング
精密化 構造決定の手法 : 分子置換開始モデル : PDB ENTRY 1AVQ解像度 : 1.88→67.89 Å / Cor.coef. Fo :Fc : 0.955 / Cor.coef. Fo :Fc free : 0.946 / SU B : 5.388 / SU ML : 0.072 / 交差検証法 : THROUGHOUT / ESU R : 0.026 / ESU R Free : 0.024 / 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 : RESIDUAL ONLYRfactor 反射数 %反射 Selection details Rfree 0.18578 3584 5.2 % RANDOM Rwork 0.15976 - - - all 0.16113 65978 - - obs 0.16113 65978 99.83 % -
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 mean : 24.638 Å2 Baniso -1 Baniso -2 Baniso -3 1- -7.59 Å2 0 Å2 0 Å2 2- - -7.59 Å2 0 Å2 3- - - 15.19 Å2
Refine analyze Free Obs Luzzati coordinate error 0.024 Å 0.026 Å Luzzati sigma a - 0.072 Å
精密化ステップ サイクル : LAST / 解像度 : 1.88→67.89 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 5476 533 14 584 6607
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.006 0.022 6218 X-RAY DIFFRACTION r_angle_refined_deg0.919 2.054 8517 X-RAY DIFFRACTION r_dihedral_angle_1_deg4.536 5 679 X-RAY DIFFRACTION r_dihedral_angle_2_deg29.863 23.491 275 X-RAY DIFFRACTION r_dihedral_angle_3_deg12.929 15 958 X-RAY DIFFRACTION r_dihedral_angle_4_deg15.465 15 42 X-RAY DIFFRACTION r_gen_planes_refined0.003 0.021 4593
LS精密化 シェル 解像度 : 1.879→1.928 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.353 243 - Rwork 0.249 4805 - obs - - 98.65 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 27) 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 2.3713 1.3179 1.3319 4.4758 0.7379 10.5555 0.2306 0.1331 0.0393 -0.6716 0.0404 -0.1121 0.3846 0.5155 -0.271 0.2737 0.0658 -0.0196 0.1326 -0.0109 0.3895 -23.829 -36.264 -10.673 2 2.074 -0.0098 0.8875 2.0152 0.0372 1.6153 0.0073 0.0301 -0.0614 0.0062 0.0362 -0.0609 -0.0658 0.1801 -0.0435 0.0637 0.0262 0.0194 0.041 0.0143 0.1406 -19.563 -20.726 4.285 3 2.6025 -1.713 0.9085 8.1018 -3.4366 2.6211 0.0339 0.1165 -0.0931 -0.0519 0.0727 0.555 -0.0551 -0.2318 -0.1066 0.0464 0.0146 -0.0167 0.0734 -0.0105 0.126 -0.5 -31.522 -10.767 4 3.9904 -1.383 -0.906 1.1659 0.1916 0.4987 0.0722 0.1137 -0.4503 -0.1025 -0.139 0.1835 0.1547 -0.048 0.0669 0.102 0.0164 -0.0309 0.0528 0.0054 0.2019 -14.934 -37.785 -1.191 5 2.09 1.5804 -0.0167 4.3935 -0.2272 -0.0793 0.0505 -0.1305 -0.0124 0.0871 -0.0453 0.1248 0.0747 -0.0005 -0.0053 0.1138 0.0317 0.0114 0.0543 0.0135 0.1214 2.048 -30.094 0.919 6 5.1444 -0.6185 -0.8503 2.5559 0.1459 3.6068 -0.0346 -0.1122 0.0079 -0.0054 0.0047 0.0763 -0.0366 -0.0121 0.0299 0.053 0.0152 0.0016 0.0264 0.048 0.1083 -9.183 -34.753 7.164 7 2.5104 -0.4923 -0.4717 0.7099 -0.1904 0.4222 -0.0593 -0.1716 -0.1863 0.0715 0.0704 0.1275 0.0022 -0.0271 -0.0111 0.0805 0.0077 -0.0179 0.0242 0.003 0.1055 -13.991 -29.339 4.649 8 4.1418 3.0876 1.0501 3.3146 1.4879 0.8794 0.0612 0.0377 -0.2041 0.1451 0.0269 -0.4244 0.247 0.1927 -0.0881 0.1187 0.0528 -0.005 0.1151 0.0078 0.2094 32.691 -12.692 -9.713 9 3.0976 1.2989 -0.145 4.0057 -1.6286 8.53 -0.0454 0.4799 0.2562 -0.5901 0.0436 0.0234 -0.331 0.1041 0.0018 0.148 0.0384 -0.0127 0.1098 0.0218 0.1642 20.908 -9.279 -11.912 10 2.3888 1.1482 -2.9402 2.1999 -4.3687 12.8536 0.0943 -0.0697 0.1992 0.3782 0.1387 0.2069 -0.004 -0.5431 -0.233 0.2177 -0.0044 0.0149 0.1122 -0.0289 0.1521 11.254 -8.842 9.927 11 2.8303 -0.6499 -1.073 3.2361 3.4761 4.9283 0.0256 -0.0879 -0.0405 0.1076 -0.0062 -0.0329 0.1066 -0.0658 -0.0194 0.016 0.0068 -0.0128 0.0114 0.0226 0.0816 11.723 -17.242 1.374 12 2.4337 3.9057 -0.297 6.5378 -0.5339 1.1885 -0.1407 0.2574 -0.0133 -0.5253 0.1609 -0.0961 0.177 -0.0441 -0.0202 0.1418 0.0721 -0.0094 0.1021 0.0313 0.1397 6.835 1.597 -13.605 13 1.4473 -0.9257 0.3255 1.5582 -0.1028 0.3531 -0.0633 -0.0506 0.2104 -0.0253 0.053 -0.1796 -0.0473 0.0655 0.0103 0.0446 -0.0082 -0.0133 0.031 0.0024 0.1421 16.101 5.512 -4.255 14 0.8704 -0.4345 0.1918 1.6523 -0.186 0.3689 -0.0576 -0.0957 0.0788 0.1598 0.0701 -0.1081 0.008 0.0222 -0.0124 0.0432 0.0184 -0.0206 0.0456 -0.005 0.0967 17.849 -2.594 2.018 15 4.8991 -3.386 -4.2081 3.4779 3.883 4.6794 0.1443 -0.0869 0.2918 -0.1326 -0.0194 -0.0302 -0.0809 0.3106 -0.125 0.1381 0.0484 -0.0262 0.1156 -0.0025 0.1875 -22.973 26.468 -10.21 16 0.8145 -0.7307 1.1979 1.9251 -1.9147 5.4842 0.0866 0.0216 -0.0729 -0.0745 -0.0585 0.0537 0.1804 0.0151 -0.0281 0.0242 0.0352 0.012 0.0597 0.0031 0.1756 -15.499 11.235 0.373 17 2.488 -0.0572 -1.2446 3.309 -1.2413 8.7807 0.039 -0.0564 -0.181 -0.033 -0.0502 0.0967 0.2615 -0.1248 0.0112 0.0136 0.0134 0.0012 0.013 0.0156 0.1693 -7.595 12.116 -2.208 18 0.4401 0.9217 0.1392 2.0409 0.2063 0.502 -0.0425 0.0694 0.0605 -0.1052 0.0465 0.0572 0.0088 -0.0213 -0.004 0.0536 0.0131 0.0054 0.073 0.0227 0.1678 -29.591 7.036 -7.104 19 3.6803 -1.6362 -0.0813 3.2896 -1.099 2.2012 -0.0489 -0.0457 0.0108 0.2728 -0.075 -0.2167 -0.1275 0.0098 0.124 0.0406 -0.0251 -0.0108 0.0184 -0.0114 0.1293 -27.343 -6.777 1.197 20 0.9983 0.653 0.3561 3.406 1.5737 1.2735 0.0428 -0.0471 0.0354 0.2467 -0.0021 0.1189 0.1246 -0.031 -0.0406 0.0521 0.0248 0.0192 0.0259 0.0226 0.1187 -30.066 4.097 4.135 21 5.8572 1.4782 -2.465 1.9876 -0.635 1.6084 0.0701 -0.2976 0.1589 0.0827 -0.0648 -0.0846 -0.1872 0.2319 -0.0053 0.0959 -0.0076 -0.0296 0.0449 -0.0053 0.1781 -10.102 22.159 2.239 22 7.1011 1.6004 -2.0307 2.6277 -0.9968 3.9151 -0.0216 0.082 0.2835 -0.1753 0.141 0.4277 0.1002 -0.4537 -0.1194 0.137 -0.0273 0.012 0.1179 0.0414 0.1163 -17.094 -3.991 19.697 23 3.0457 -0.5916 -3.7658 3.6922 1.1907 2.8954 0.0016 0.2209 0.0507 0.1041 0.0217 -0.365 0.0281 -0.1766 -0.0232 0.18 0.0061 0.0181 0.164 -0.027 0.1612 -4.318 -2.441 11.464 24 0.2683 -0.3335 0.0609 2.0547 -0.5989 -0.9073 -0.0359 -0.0691 -0.0313 -0.0676 0.0929 0.1837 0.0313 -0.0851 -0.057 0.0626 -0.0061 0.0041 0.1257 0.0077 0.1678 0.045 -10.792 -0.849 25 9.1926 1.1738 -1.7761 0.135 0.553 1.4718 -0.1604 0.2491 -0.4208 0.0388 -0.0014 0.0055 0.1563 -0.064 0.1617 0.0546 0.01 -0.0017 0.0582 0.0248 0.1491 6.947 -2.685 -5.994 26 3.4392 0.1197 -1.85 1.5756 -6.5137 9.4698 0.4896 0.0312 0.716 -0.2919 0.0687 0.5523 0.5172 -0.2819 -0.5582 0.3551 0.0053 0.0724 0.261 -0.0231 0.3843 -7.476 -7.117 2.346 27 5.404 1.5093 0.6675 5.8755 1.5341 7.9891 -0.0699 0.0162 -0.0914 0.2813 0.0688 -0.3402 0.1869 0.2504 0.0011 0.1026 -0.0269 0.0006 0.1396 0.0516 0.1411 -8.808 -3.993 20.565
精密化 TLSグループ 大きな表を表示 (5 x 27) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A2 - 22 2 X-RAY DIFFRACTION 2 A23 - 73 3 X-RAY DIFFRACTION 3 A74 - 94 4 X-RAY DIFFRACTION 4 A95 - 119 5 X-RAY DIFFRACTION 5 A120 - 149 6 X-RAY DIFFRACTION 6 A150 - 171 7 X-RAY DIFFRACTION 7 A172 - 226 8 X-RAY DIFFRACTION 8 B-1 - 13 9 X-RAY DIFFRACTION 9 B14 - 32 10 X-RAY DIFFRACTION 10 B33 - 49 11 X-RAY DIFFRACTION 11 B50 - 71 12 X-RAY DIFFRACTION 12 B72 - 90 13 X-RAY DIFFRACTION 13 B91 - 148 14 X-RAY DIFFRACTION 14 B149 - 226 15 X-RAY DIFFRACTION 15 C-2 - 14 16 X-RAY DIFFRACTION 16 C15 - 52 17 X-RAY DIFFRACTION 17 C53 - 72 18 X-RAY DIFFRACTION 18 C73 - 128 19 X-RAY DIFFRACTION 19 C129 - 147 20 X-RAY DIFFRACTION 20 C148 - 197 21 X-RAY DIFFRACTION 21 C198 - 226 22 X-RAY DIFFRACTION 22 D1 - 4 23 X-RAY DIFFRACTION 23 D5 - 8 24 X-RAY DIFFRACTION 24 D9 - 12 25 X-RAY DIFFRACTION 25 E1 - 4 26 X-RAY DIFFRACTION 26 E5 - 8 27 X-RAY DIFFRACTION 27 E9 - 14