ソフトウェア 名称 バージョン 分類 XSCALEデータスケーリング REFMAC5.8.0258精密化 PDB_EXTRACT3.27 データ抽出 XDSデータ削減 PHASER位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 4WFF解像度 : 2.97→48.03 Å / Cor.coef. Fo :Fc : 0.905 / Cor.coef. Fo :Fc free : 0.888 / SU B : 45.647 / SU ML : 0.381 / SU R Cruickshank DPI : 0.4568 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R Free : 0.476 / 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 0.2404 1575 5 % RANDOM Rwork 0.1958 - - - obs 0.1981 30170 74.02 % -
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 / 溶媒モデル : MASK原子変位パラメータ Biso max : 254.61 Å2 / Biso mean : 99.553 Å2 / Biso min : 40.92 Å2 Baniso -1 Baniso -2 Baniso -3 1- -1.06 Å2 0 Å2 0.08 Å2 2- - 0.94 Å2 0 Å2 3- - - 0.11 Å2
精密化ステップ サイクル : final / 解像度 : 2.97→48.03 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 10376 0 9 201 10586 Biso mean - - 104.16 79.97 - 残基数 - - - - 1347
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.009 0.013 10647 X-RAY DIFFRACTION r_bond_other_d0.001 0.017 9704 X-RAY DIFFRACTION r_angle_refined_deg1.579 1.638 14515 X-RAY DIFFRACTION r_angle_other_deg1.217 1.565 22547 X-RAY DIFFRACTION r_dihedral_angle_1_deg7.077 5 1337 X-RAY DIFFRACTION r_dihedral_angle_2_deg30.202 22.455 448 X-RAY DIFFRACTION r_dihedral_angle_3_deg15.462 15 1690 X-RAY DIFFRACTION r_dihedral_angle_4_deg15.779 15 42 X-RAY DIFFRACTION r_chiral_restr0.06 0.2 1419 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.02 11805 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 2233
Refine LS restraints NCS Refine-ID : X-RAY DIFFRACTION / タイプ : interatomic distance / Weight position : 0.05
Ens-ID Dom-ID Auth asym-ID 数 Rms dev position (Å)1 1 A7159 0.15 1 2 B7159 0.15 2 1 D6197 0.12 2 2 F6197 0.12 3 1 E6042 0.14 3 2 G6042 0.14
LS精密化 シェル 解像度 : 2.971→3.048 Å / Rfactor Rfree error : 0 / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.346 7 - Rwork 0.339 179 - all - 186 - obs - - 5.88 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 18) 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 3.5791 -1.2393 -3.2126 0.5672 0.6861 4.7501 0.3745 0.4065 0.0833 -0.1181 -0.2512 0.0867 -0.4778 0.4658 -0.1234 0.4553 -0.082 0.0427 0.5125 0.13 0.2853 44.985 -5.625 9.733 2 0.2247 0.1 0.8216 0.1474 0.8488 8.0988 0.0084 0.4765 -0.0126 -0.1726 0.0382 0.1007 0.7047 0.5378 -0.0466 1.4522 0.1276 -0.0562 1.3494 -0.1034 0.6305 49.975 -19.924 -21.071 3 9.1054 0.1848 -2.2191 4.3087 0.3097 4.3507 -0.2105 0.6613 -0.5564 -0.297 0.1671 -0.1397 0.893 -0.3747 0.0434 0.7632 0.1402 -0.0941 0.8725 0.006 0.4875 46.139 -15.966 -7.228 4 3.382 -0.3516 -2.7271 0.8491 -0.4978 4.771 0.2511 0.7001 0.1788 -0.2838 -0.0975 0.0462 -0.4129 0.2482 -0.1536 0.4809 -0.0255 0.0447 0.5366 0.0648 0.2148 48.663 -10.086 6.65 5 6.5773 2.5004 -0.0024 8.4327 -2.2694 0.7596 -0.5543 0.7145 0.0452 0.5078 0.6203 -0.2903 -0.0535 -0.0184 -0.066 0.991 0.0028 -0.0623 0.9773 -0.0124 0.7129 91.968 -4.061 -4.538 6 6.3602 0.3568 -0.1111 2.9151 -0.9382 4.0596 0.2957 0.1162 1.0902 -0.0333 0.009 -0.7776 -1.0423 0.8239 -0.3047 0.8851 -0.1272 0.123 0.9209 0.119 0.6078 65.234 -1.732 5.25 7 4.0054 -1.1207 0.5386 3.498 -0.1108 6.4784 -0.0096 0.412 0.2509 -0.6323 -0.3073 0.1609 -0.7867 -0.155 0.3169 0.2969 0.0482 -0.0529 0.0757 0.0273 0.1269 14.286 16.27 27.233 8 4.2652 2.6666 4.89 5.2641 5.1503 7.0154 -0.2456 0.6882 0.2212 -0.9125 0.2 0.0241 -0.6224 0.8149 0.0457 0.3694 0.0369 -0.0842 0.2987 0.0214 0.2863 13.108 45.469 45.799 9 3.5928 1.7316 3.4793 5.2169 3.5437 6.6363 -0.1893 0.4111 0.3783 -0.4207 0.1417 0.0078 -0.5264 0.5969 0.0476 0.4417 -0.0127 -0.008 0.2054 0.0602 0.3111 13.779 46.583 46.057 10 4.4048 -0.6872 1.178 4.5738 2.1972 6.7347 -0.0786 -0.1737 0.0813 0.3093 -0.0431 0.1196 -0.1381 0.4019 0.1218 0.0987 0.0213 0.0714 0.0925 0.0561 0.1468 25.405 6.762 45.383 11 1.1563 -1.3766 -1.5304 6.6982 3.0707 2.3483 0.0537 -0.4315 -0.0061 0.1841 -0.0416 -0.1428 -0.0479 0.4313 -0.0121 0.1394 -0.0077 -0.003 0.2527 0.0623 0.1026 20.861 19.838 49.655 12 8.2786 -3.8028 1.339 4.0454 -0.4131 3.7798 0.3409 -0.2936 0.1921 0.0321 -0.1415 0.0326 0.2 0.1173 -0.1994 0.2962 -0.0607 -0.0376 0.0874 -0.0696 0.225 7.293 36.586 58.087 13 6.0039 -0.1719 0.2879 4.4933 -1.179 3.1673 0.1082 -0.2135 -0.6887 0.0845 -0.1682 -0.3449 0.1446 0.0597 0.0599 0.12 0.0032 0.0213 0.0166 0.0254 0.3475 30.049 -35.175 42.86 14 8.162 3.2629 4.4255 4.1777 1.5056 4.2683 0.3545 0.5527 -0.6586 -0.6365 -0.0155 -0.1455 0.3702 0.0744 -0.339 0.4191 0.0688 -0.1096 0.1119 0.0523 0.6169 9.316 -63.282 44.224 15 8.4668 6.2529 3.5124 7.0346 1.9444 6.0119 0.4093 0.2867 -0.4048 0.2738 0.1071 0.2653 0.683 -0.1232 -0.5164 0.6452 0.0985 -0.2075 0.1931 0.0178 0.8399 12.825 -71.498 47.418 16 6.8256 1.7013 0.7836 5.3363 -0.6333 3.4436 -0.0274 0.3594 -0.0757 0.0031 0.0325 0.369 0.1801 0.0036 -0.005 0.1838 0.0398 0.0796 0.0888 0.047 0.0896 12.335 -25.87 31.136 17 3.4961 1.9375 -0.7252 3.0156 -0.7217 0.4208 0.0476 -0.007 -0.5644 -0.0292 -0.0375 -0.012 0.1156 -0.1093 -0.01 0.1936 0.0138 -0.0043 0.1221 0.0192 0.337 5.297 -44.203 41.441 18 3.5506 -1.5249 2.6989 5.5912 -5.1176 8.4554 -0.0698 -0.5621 -0.1933 0.1041 0.2891 0.2345 0.4059 -0.0835 -0.2193 0.1969 -0.0307 -0.0755 0.2397 0.0581 0.5676 -3.186 -55.605 50.684
精密化 TLSグループ 大きな表を表示 (5 x 18) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A28 - 148 2 X-RAY DIFFRACTION 2 A149 - 219 3 X-RAY DIFFRACTION 3 A220 - 286 4 X-RAY DIFFRACTION 4 B28 - 175 5 X-RAY DIFFRACTION 5 B176 - 197 6 X-RAY DIFFRACTION 6 B198 - 284 7 X-RAY DIFFRACTION 7 D1 - 105 8 X-RAY DIFFRACTION 8 D106 - 157 9 X-RAY DIFFRACTION 9 D158 - 211 10 X-RAY DIFFRACTION 10 E1 - 80 11 X-RAY DIFFRACTION 11 E81 - 137 12 X-RAY DIFFRACTION 12 E138 - 217 13 X-RAY DIFFRACTION 13 F1 - 105 14 X-RAY DIFFRACTION 14 F106 - 188 15 X-RAY DIFFRACTION 15 F189 - 211 16 X-RAY DIFFRACTION 16 G1 - 80 17 X-RAY DIFFRACTION 17 G81 - 172 18 X-RAY DIFFRACTION 18 G173 - 216