ソフトウェア 名称 バージョン 分類 REFMAC5.5.0072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 : 2YXW解像度 : 2.2→20 Å / Cor.coef. Fo :Fc : 0.946 / Cor.coef. Fo :Fc free : 0.905 / SU B : 15.161 / SU ML : 0.176 / 交差検証法 : THROUGHOUT / ESU R : 0.278 / ESU R Free : 0.225 / 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 0.26534 2234 5.1 % RANDOM Rwork 0.21429 - - - obs 0.21687 41974 98.3 % -
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 : 51.471 Å2 Baniso -1 Baniso -2 Baniso -3 1- -1.63 Å2 0 Å2 0.55 Å2 2- - 1.96 Å2 0 Å2 3- - - 0.09 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.2→20 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 5742 0 30 249 6021
拘束条件 大きな表を表示 (5 x 33) 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 5876 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.461 1.956 8028 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg6.986 5 748 X-RAY DIFFRACTION r_dihedral_angle_2_deg32.928 23.708 267 X-RAY DIFFRACTION r_dihedral_angle_3_deg16.114 15 841 X-RAY DIFFRACTION r_dihedral_angle_4_deg20.306 15 44 X-RAY DIFFRACTION r_chiral_restr0.096 0.2 898 X-RAY DIFFRACTION r_gen_planes_refined0.007 0.022 4596 X-RAY DIFFRACTION r_gen_planes_otherX-RAY DIFFRACTION r_nbd_refinedX-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refinedX-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refinedX-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refinedX-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refinedX-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_symmetry_metal_ion_refinedX-RAY DIFFRACTION r_symmetry_metal_ion_otherX-RAY DIFFRACTION r_mcbond_it0.654 1.5 3736 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it1.144 2 6029 X-RAY DIFFRACTION r_scbond_it1.764 3 2140 X-RAY DIFFRACTION r_scangle_it2.809 4.5 1996 X-RAY DIFFRACTION r_rigid_bond_restrX-RAY DIFFRACTION r_sphericity_freeX-RAY DIFFRACTION r_sphericity_bonded
Refine LS restraints NCS Dom-ID : 1 / Auth asym-ID : A / Ens-ID : 1 / 数 : 2770 / Refine-ID : X-RAY DIFFRACTION
タイプ Rms dev position (Å)Weight position medium positional0.45 0.5 medium thermal1.22 2
LS精密化 シェル 解像度 : 2.2→2.256 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.376 180 - Rwork 0.29 3000 - obs - - 97.58 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 8) 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 2.796 0.7219 0.0848 2.1222 -0.1051 2.036 -0.1676 0.2146 -0.0904 -0.1711 0.1073 -0.143 -0.0243 0.2351 0.0604 0.0937 -0.06 0.0181 0.1349 0.0015 0.0132 6.1787 42.5168 -20.799 2 3.1927 0.7 -0.3586 3.2671 0.1393 1.6396 -0.1804 0.6539 0.3313 -0.3194 0.1475 0.4468 -0.1181 -0.006 0.0328 0.1628 -0.0952 -0.0772 0.2094 0.0896 0.0864 -9.4086 49.2953 -28.291 3 3.3501 0.4719 -0.483 2.5396 0.8627 2.29 -0.3289 0.7619 -0.5115 -0.6846 0.182 0.2252 0.1687 -0.0169 0.1469 0.3493 -0.1299 -0.017 0.3471 -0.1403 0.1214 -6.7011 29.4144 -36.3242 4 10.4002 1.9858 -4.1227 0.396 -0.6267 3.1698 0.2216 0.4902 -0.9852 -0.0011 0.1021 -0.2625 -0.5088 -0.0888 -0.3237 0.1197 -0.0183 0.1734 0.0304 -0.0953 0.4232 1.0322 27.2839 -30.4184 5 3.4767 -0.1112 -0.451 1.9396 -0.1027 1.6882 -0.0209 -0.3061 0.0418 0.0506 0.1518 0.4643 0.155 -0.2221 -0.1309 0.0611 -0.0626 0.0149 0.1242 0.0542 0.2152 -38.2425 32.6103 -4.6298 6 3.4035 -1.9746 0.7903 4.4161 -1.4702 1.7016 0.0442 -0.044 0.1853 -0.5322 0.3058 1.4318 -0.0563 -0.693 -0.3501 0.2936 -0.0278 -0.1767 0.5167 0.0916 0.7856 -52.0003 43.4338 -17.9552 7 6.0537 0.3625 -0.0706 2.9321 -0.8193 2.2194 0.0143 0.5937 0.7748 -0.3756 0.2979 0.6585 -0.2984 -0.4315 -0.3121 0.1404 0.0195 -0.0359 0.23 0.1615 0.5698 -45.8467 50.644 -16.5929 8 0.4098 1.6493 -2.3045 6.657 -9.2995 12.991 0.5291 0.0338 0.0829 2.2619 0.1066 0.4421 -3.1588 -0.1896 -0.6356 0.7727 0.0457 0.2011 0.0028 0.0045 0.6411 -45.0051 52.1412 -7.3977
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 A24 - 169 2 X-RAY DIFFRACTION 2 A170 - 348 3 X-RAY DIFFRACTION 3 A349 - 410 4 X-RAY DIFFRACTION 4 A411 - 438 5 X-RAY DIFFRACTION 5 B24 - 295 6 X-RAY DIFFRACTION 6 B296 - 319 7 X-RAY DIFFRACTION 7 B346 - 410 8 X-RAY DIFFRACTION 8 B411 - 438