ソフトウェア 名称 バージョン 分類 REFMAC5.8.0238精密化 PDB_EXTRACT3.25 データ抽出 XDSVERSION May 1, 2016データ削減 XSCALEVERSION May 1, 2016データスケーリング BALBES位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 3LHL解像度 : 1.93→44.55 Å / Cor.coef. Fo :Fc : 0.962 / Cor.coef. Fo :Fc free : 0.943 / SU B : 11.17 / SU ML : 0.148 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.17 / ESU R Free : 0.147 詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDEDRfactor 反射数 %反射 Selection details Rfree 0.2184 1040 0.8 % RANDOM Rwork 0.1822 - - - obs 0.1825 128959 95.9 % -
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 : 1.2 Å原子変位パラメータ Biso max : 102.14 Å2 / Biso mean : 33.82 Å2 / Biso min : 13.65 Å2 Baniso -1 Baniso -2 Baniso -3 1- -1.47 Å2 -0 Å2 -0.6 Å2 2- - 4.13 Å2 0 Å2 3- - - -1.42 Å2
精密化ステップ サイクル : final / 解像度 : 1.93→44.55 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 14709 0 12 550 15271 Biso mean - - 32.38 39.09 - 残基数 - - - - 1905
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.014 0.013 15069 X-RAY DIFFRACTION r_bond_other_d0.001 0.017 14238 X-RAY DIFFRACTION r_angle_refined_deg1.893 1.638 20321 X-RAY DIFFRACTION r_angle_other_deg1.433 1.58 32937 X-RAY DIFFRACTION r_dihedral_angle_1_deg7.029 5 1903 X-RAY DIFFRACTION r_dihedral_angle_2_deg31.793 21.13 832 X-RAY DIFFRACTION r_dihedral_angle_3_deg15.687 15 2574 X-RAY DIFFRACTION r_dihedral_angle_4_deg20.435 15 141 X-RAY DIFFRACTION r_chiral_restr0.094 0.2 1925 X-RAY DIFFRACTION r_gen_planes_refined0.01 0.02 17012 X-RAY DIFFRACTION r_gen_planes_other0.002 0.02 3151
LS精密化 シェル 解像度 : 1.93→1.978 Å / Rfactor Rfree error : 0 Rfactor 反射数 %反射 Rfree 0.356 72 - Rwork 0.333 9047 - obs - - 91.69 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 21) 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 4.8593 -1.4812 -2.9222 0.486 0.7424 2.7665 -0.0512 -0.2883 -0.2623 -0.0004 0.1038 0.0692 0.0301 0.0125 -0.0527 0.2208 0.0603 0.0107 0.058 0.0564 0.2006 0.8508 20.5083 72.7975 2 0.7305 0.1591 0.2088 0.2424 0.0802 0.4976 -0.077 0.0461 -0.1212 -0.0179 0.0091 0.1353 0.0987 0.04 0.0679 0.1432 0.0275 -0.0052 0.1058 -0.0022 0.1747 8.1864 31.8264 58.8251 3 0.3406 0.3131 -0.1042 0.4605 -0.0057 0.3941 -0.0069 -0.0949 -0.0008 0.0424 0.0734 -0.0328 0.0378 0.1052 -0.0665 0.0997 0.0416 -0.0455 0.1915 0.01 0.112 15.9199 40.3762 72.275 4 1.1434 -0.2032 0.221 0.8561 0.0778 0.0784 -0.0463 0.0081 -0.0377 -0.1383 0.0722 0.0263 -0.0231 0.0609 -0.0259 0.1319 0.0127 -0.0069 0.1727 0.0068 0.0951 12.9903 42.3739 57.4449 5 3.2846 -1.8271 2.3158 1.308 -1.7915 2.5123 0.1609 -0.1047 0.2154 0.0759 0.0007 0.0775 -0.1415 0.083 -0.1617 0.2261 -0.0238 0.0288 0.0398 -0.0624 0.2223 -5.3886 88.6089 69.1153 6 0.6326 0.0073 0.0236 0.0805 0.0333 1.0516 0.0257 -0.0679 0.0492 0.0598 0.0035 0.0754 -0.0205 -0.0179 -0.0293 0.1611 -0.0143 -0.0157 0.0833 -0.0269 0.1454 4.3806 71.7091 65.8535 7 0.7598 0.0275 -0.1312 0.1011 -0.0372 0.7502 0.0118 0.0623 0.1545 -0.0098 0.0103 0.0176 -0.131 0.0716 -0.0221 0.1658 -0.0593 -0.0063 0.0378 -0.002 0.1958 6.6648 85.0657 55.4013 8 0.0972 0.0857 -0.096 0.4093 0.2857 0.584 -0.0025 -0.0157 0.0496 -0.005 0.0243 0.0265 0.0297 0.135 -0.0219 0.122 -0.0335 -0.0021 0.1427 -0.0035 0.1568 15.1185 71.182 52.924 9 0.5693 0.5239 0.1667 0.4927 0.1091 0.447 0.0182 0.0803 -0.092 -0.017 0.0593 -0.0809 0.0044 0.1268 -0.0776 0.1348 0.0198 -0.0101 0.1835 -0.0111 0.1099 0.6846 52.051 14.7518 10 0.4097 0.3473 -0.1235 0.6346 0.0416 0.5834 0.0203 0.0022 -0.0228 -0.0586 -0.0182 0.0894 -0.128 0.0007 -0.0021 0.0989 -0.0199 0.003 0.1865 0.012 0.1193 4.967 63.5317 28.0978 11 0.5625 0.15 0.5979 0.3218 0.1443 0.651 0.1037 0.0638 -0.0818 -0.0095 -0.0124 -0.0002 0.0658 0.0798 -0.0913 0.1123 0.0177 0.0066 0.209 -0.0231 0.102 6.8354 47.6073 17.0816 12 0.1848 0.0042 0.2568 0.0236 0.012 1.0579 0.0874 0.0409 -0.0424 0.0296 -0.0059 0.028 0.0504 0.1913 -0.0816 0.0873 0.0121 0.0002 0.2279 -0.0117 0.1184 16.9195 48.2206 32.8205 13 0.7217 -0.3539 -0.0606 0.3003 -0.1478 0.3771 -0.0078 -0.0796 -0.0557 -0.0005 0.0623 -0.0027 0.0676 -0.0046 -0.0545 0.1775 0.0049 -0.0162 0.0895 0.031 0.1342 -12.3602 25.7083 65.7873 14 0.1982 -0.0664 0.0617 0.4597 -0.3145 0.5918 0.0142 -0.0007 -0.0457 -0.0526 0.0327 0.0286 0.0637 -0.1047 -0.0469 0.1367 -0.0453 -0.0295 0.1121 0.0257 0.1632 -25.9296 30.6043 53.537 15 0.555 0.2872 -0.2401 0.1494 -0.1186 0.2415 0.0763 0.0003 0.1542 0.0375 0.0065 0.0708 -0.0008 0.0327 -0.0827 0.1457 0.0168 0.0319 0.0507 -0.0394 0.1866 -17.3377 78.5152 66.7739 16 0.3737 0.3475 -0.1967 0.5382 -0.1113 0.2791 0.024 -0.043 0.0644 -0.0311 0.0304 0.0463 0.024 -0.0559 -0.0544 0.1035 0.0074 0.0165 0.1543 -0.0096 0.1407 -29.17 63.6478 66.5895 17 0.271 0.121 -0.1265 0.0611 -0.0973 0.4849 0.0771 0.0905 0.0864 0.0248 0.0159 0.048 0.0211 -0.0383 -0.093 0.1285 0.0153 0.004 0.1822 -0.0027 0.1156 -13.2543 54.3526 14.8639 18 1.0903 1.4058 0.4103 2.1763 0.5348 0.7045 0.0392 0.0949 -0.045 0.0095 0.0295 -0.1699 0.0809 0.0256 -0.0687 0.1092 0.0014 -0.0128 0.1693 -0.0038 0.1129 -15.7398 44.6182 31.8081 19 0.4294 0.3664 -0.4523 0.5657 -0.1818 0.7309 0.0635 0.0493 0.0144 -0.0022 -0.0006 -0.032 -0.0128 -0.0426 -0.063 0.121 0.0168 -0.0055 0.1754 0.0102 0.1087 -16.3569 54.2356 18.2971 20 0.3196 -0.0333 -0.1995 0.254 0.099 0.8433 0.0934 0.0553 0.0568 0.0052 -0.0374 -0.0258 -0.1163 -0.1903 -0.056 0.0763 0.0384 -0.0058 0.2168 0.0295 0.1257 -31.3722 61.2188 28.2421 21 0.4452 -0.0313 -0.0826 0.1988 -0.0667 0.5095 0.0074 0.0013 -0.0117 0.047 0.0143 -0.0236 0.0169 -0.0648 -0.0218 0.0972 -0.0077 -0.0293 0.1808 0.0053 0.1257 -23.7891 50.7037 35.8569
精密化 TLSグループ 大きな表を表示 (5 x 21) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A20 - 54 2 X-RAY DIFFRACTION 2 A55 - 116 3 X-RAY DIFFRACTION 3 A117 - 269 4 X-RAY DIFFRACTION 4 A270 - 338 5 X-RAY DIFFRACTION 5 B20 - 54 6 X-RAY DIFFRACTION 6 B55 - 116 7 X-RAY DIFFRACTION 7 B117 - 212 8 X-RAY DIFFRACTION 8 B213 - 338 9 X-RAY DIFFRACTION 9 C21 - 76 10 X-RAY DIFFRACTION 10 C77 - 116 11 X-RAY DIFFRACTION 11 C117 - 171 12 X-RAY DIFFRACTION 12 C172 - 338 13 X-RAY DIFFRACTION 13 D21 - 143 14 X-RAY DIFFRACTION 14 D144 - 338 15 X-RAY DIFFRACTION 15 E21 - 144 16 X-RAY DIFFRACTION 16 E145 - 338 17 X-RAY DIFFRACTION 17 F21 - 76 18 X-RAY DIFFRACTION 18 F77 - 101 19 X-RAY DIFFRACTION 19 F102 - 143 20 X-RAY DIFFRACTION 20 F144 - 269 21 X-RAY DIFFRACTION 21 F270 - 338