ソフトウェア 名称 バージョン 分類 NB DENZOデータ削減 Show SCALEPACKデータスケーリング Show SHARP位相決定 Show 直接法5 位相決定 Show REFMACrefmac_5.2.0019精密化 Show PDB_EXTRACT3.005 データ抽出 Show JDirectorデータ収集 HKL-2000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 : 2.1→39.78 Å / Cor.coef. Fo :Fc : 0.952 / Cor.coef. Fo :Fc free : 0.935 / WRfactor Rfree : 0.222 / WRfactor Rwork : 0.191 / Occupancy max : 1 / Occupancy min : 0.37 / SU B : 8.368 / SU ML : 0.108 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.165 / ESU R Free : 0.151 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD / 詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor 反射数 %反射 Selection details Rfree 0.226 5763 5 % RANDOM Rwork 0.194 - - - obs 0.196 114961 96.98 % -
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 : BABINET MODEL WITH MASK原子変位パラメータ Biso max : 71.79 Å2 / Biso mean : 36.039 Å2 / Biso min : 19.65 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.07 Å2 0 Å2 0 Å2 2- - -0.05 Å2 0 Å2 3- - - 0.12 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.1→39.78 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 10083 0 58 248 10389
拘束条件 大きな表を表示 (5 x 17) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.013 0.022 10434 X-RAY DIFFRACTION r_angle_refined_deg1.228 1.94 14155 X-RAY DIFFRACTION r_dihedral_angle_1_deg4.807 5 1264 X-RAY DIFFRACTION r_dihedral_angle_2_deg35.911 24.669 559 X-RAY DIFFRACTION r_dihedral_angle_3_deg16.32 15 1771 X-RAY DIFFRACTION r_dihedral_angle_4_deg19.39 15 64 X-RAY DIFFRACTION r_chiral_restr0.082 0.2 1555 X-RAY DIFFRACTION r_gen_planes_refined0.005 0.02 8004 X-RAY DIFFRACTION r_nbd_refined0.209 0.2 4746 X-RAY DIFFRACTION r_nbtor_refined0.3 0.2 7329 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.13 0.2 375 X-RAY DIFFRACTION r_symmetry_vdw_refined0.236 0.2 63 X-RAY DIFFRACTION r_symmetry_hbond_refined0.165 0.2 17 X-RAY DIFFRACTION r_mcbond_it0.929 1.5 6431 X-RAY DIFFRACTION r_mcangle_it1.414 2 10066 X-RAY DIFFRACTION r_scbond_it2.272 3 4553 X-RAY DIFFRACTION r_scangle_it3.665 4.5 4074
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 20
大きな表を表示 (7 x 20) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)2.1-2.158 0.282 373 0.235 6863 8619 83.954 2.158-2.217 0.272 378 0.23 7082 8433 88.462 2.217-2.281 0.289 367 0.235 7232 8154 93.194 2.281-2.351 0.249 387 0.23 7259 7986 95.743 2.351-2.428 0.265 371 0.214 7191 7766 97.373 2.428-2.513 0.242 357 0.205 7036 7433 99.462 2.513-2.608 0.279 376 0.213 6837 7224 99.848 2.608-2.714 0.244 345 0.205 6677 7024 99.972 2.714-2.834 0.238 340 0.208 6344 6691 99.895 2.834-2.971 0.22 298 0.2 6073 6373 99.969 2.971-3.131 0.234 304 0.197 5817 6123 99.967 3.131-3.32 0.227 292 0.194 5481 5775 99.965 3.32-3.547 0.194 284 0.173 5183 5468 99.982 3.547-3.829 0.206 262 0.169 4852 5114 100 3.829-4.19 0.198 233 0.158 4497 4730 100 4.19-4.678 0.183 214 0.162 4112 4329 99.931 4.678-5.39 0.193 179 0.187 3603 3783 99.974 5.39-6.571 0.28 174 0.226 3126 3300 100 6.571-9.168 0.209 149 0.187 2454 2608 99.808 9.168-39.778 0.22 80 0.227 1479 1614 96.592
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 13) 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 2.9885 -1.9497 -0.2853 2.1131 0.2566 0.5085 0.0829 -0.1114 -0.4038 -0.0149 0.0336 0.2537 0.0706 -0.0428 -0.1166 -0.0457 -0.0051 -0.0247 -0.0536 0.0605 0.0392 11.607 18.839 4.987 2 1.556 -0.5539 -0.2605 1.8376 0.5321 0.4972 0.0598 -0.0968 -0.1725 0.0176 0.0012 -0.07 0.0366 -0.063 -0.0609 -0.0315 0.0023 -0.0001 0.0196 0.0464 -0.0702 3.808 35.887 5.073 3 1.3549 0.0325 0.1522 2.3494 0.6575 0.45 0.0113 -0.0965 0.0623 0.0186 -0.0151 -0.0007 -0.009 -0.0793 0.0038 -0.0268 0.0049 0.0233 0.0375 0.0073 -0.1135 4.864 54.68 5.929 4 2.1463 1.9798 0.3561 2.6747 0.4235 0.4871 0.0035 -0.0116 0.4162 0.0926 0.0141 0.3374 0.0311 -0.0472 -0.0177 -0.0654 0 0.0433 -0.0022 -0.0183 0.0037 14.578 70.894 7.354 5 3.3191 1.545 0.7375 1.4508 0.216 0.6949 0.0049 -0.0591 0.3224 0.0802 -0.0084 0.226 -0.0621 -0.0839 0.0036 -0.0335 0 0.0381 -0.0314 -0.0284 -0.0175 30.527 80.648 8.495 6 2.3405 0.2289 0.7857 1.2235 0.1261 0.7688 -0.0035 -0.0352 0.0299 0.1042 0.0158 0.0663 -0.0642 -0.0302 -0.0124 0.0214 -0.0097 -0.0002 -0.0369 -0.0183 -0.0861 49.322 81.881 9.653 7 2.9055 -1.1905 0.5424 1.2785 -0.4166 0.677 0.0056 -0.1413 0.245 0.0509 -0.0004 -0.0793 -0.0113 0.0093 -0.0052 -0.0035 -0.0167 -0.0081 -0.0319 -0.0475 -0.0574 66.533 74.32 10.742 8 1.2759 -0.8785 0.2694 1.4433 -0.302 0.6442 -0.0064 -0.0922 0.0991 0.0771 -0.0131 0.0464 -0.0272 0.084 0.0196 -0.0102 -0.0124 -0.0057 0.0158 -0.0166 -0.0875 78.102 59.681 10.984 9 1.0139 0.3117 0.1298 2.7083 -0.3687 0.3501 0.0514 -0.0831 -0.0092 0.0966 0.0279 -0.0185 -0.0227 0.0803 -0.0792 -0.0158 -0.0177 -0.0284 0.0179 -0.0177 -0.0907 81.427 41.399 10.553 10 1.6615 1.6953 -0.1585 3.3226 -0.4269 0.4092 0.0261 -0.0289 -0.2017 0.1527 0.0348 -0.2602 -0.0058 0.0743 -0.0609 -0.0253 -0.0074 -0.0627 -0.0338 -0.0035 -0.024 76.198 23.295 9.907 11 3.1837 2.3521 -0.2257 2.8679 0.3269 0.3727 0.1175 -0.0617 -0.3139 0.2215 -0.0203 -0.3507 0.0556 0.0839 -0.0972 0.0124 0.0044 -0.0874 -0.0584 0.0192 -0.0258 62.991 9.965 8.683 12 1.6342 0.5114 -0.3671 1.2682 -0.0709 0.6125 0.0064 0.0048 -0.0118 0.1192 0.0352 -0.0722 0.0509 0.0102 -0.0416 0.0446 0.0051 -0.0356 -0.0554 0.0292 -0.0653 45.002 4.375 7.39 13 3.0371 -0.9205 -0.2963 1.4062 0.084 0.8297 0.0591 -0.0568 -0.2914 0.002 -0.0151 0.2002 0.0549 -0.0757 -0.044 -0.0164 -0.0049 -0.0233 -0.0619 0.0503 -0.0029 26.496 7.412 5.902
精密化 TLSグループ ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A2 - 97 2 X-RAY DIFFRACTION 2 B2 - 97 3 X-RAY DIFFRACTION 3 C1 - 95 4 X-RAY DIFFRACTION 4 D2 - 97 5 X-RAY DIFFRACTION 5 E2 - 97 6 X-RAY DIFFRACTION 6 F2 - 97 7 X-RAY DIFFRACTION 7 G2 - 98 8 X-RAY DIFFRACTION 8 H2 - 97 9 X-RAY DIFFRACTION 9 I2 - 96 10 X-RAY DIFFRACTION 10 J2 - 97 11 X-RAY DIFFRACTION 11 K2 - 97 12 X-RAY DIFFRACTION 12 L2 - 97 13 X-RAY DIFFRACTION 13 M2 - 97