ソフトウェア 名称 バージョン 分類 REFMAC5.8.0267精密化 autoPROCデータ削減 STARANISOデータスケーリング MOLREP位相決定
精密化 構造決定の手法 : フーリエ合成 / 解像度 : 1.762→87.099 Å / Cor.coef. Fo :Fc : 0.973 / Cor.coef. Fo :Fc free : 0.957 / WRfactor Rfree : 0.161 / WRfactor Rwork : 0.127 / SU B : 5.901 / SU ML : 0.093 / Average fsc free : 0.9292 / Average fsc work : 0.9402 / 交差検証法 : FREE R-VALUE / ESU R : 0.15 / ESU R Free : 0.135 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.1854 4266 5.096 % Rwork 0.1466 79450 - all 0.149 - - obs - 83716 64.65 %
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 BULK SOLVENT原子変位パラメータ Biso mean : 26.748 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.106 Å2 -0 Å2 -0 Å2 2- - 0.095 Å2 -0 Å2 3- - - 0.011 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.762→87.099 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 8602 0 164 1003 9769
拘束条件 大きな表を表示 (5 x 32) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.014 0.013 8961 X-RAY DIFFRACTION r_bond_other_d0.001 0.014 8484 X-RAY DIFFRACTION r_angle_refined_deg1.849 1.647 12244 X-RAY DIFFRACTION r_angle_other_deg1.445 1.586 19436 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.848 5 1152 X-RAY DIFFRACTION r_dihedral_angle_2_deg28.708 20.437 504 X-RAY DIFFRACTION r_dihedral_angle_3_deg13.824 15 1352 X-RAY DIFFRACTION r_dihedral_angle_4_deg19.203 15 97 X-RAY DIFFRACTION r_chiral_restr0.09 0.2 1190 X-RAY DIFFRACTION r_gen_planes_refined0.009 0.02 10443 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 2031 X-RAY DIFFRACTION r_nbd_refined0.21 0.2 1978 X-RAY DIFFRACTION r_symmetry_nbd_other0.182 0.2 8624 X-RAY DIFFRACTION r_nbtor_refined0.158 0.2 4463 X-RAY DIFFRACTION r_symmetry_nbtor_other0.086 0.2 4357 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.196 0.2 878 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_other0.098 0.2 7 X-RAY DIFFRACTION r_metal_ion_refined0.025 0.2 2 X-RAY DIFFRACTION r_symmetry_nbd_refined0.162 0.2 24 X-RAY DIFFRACTION r_nbd_other0.187 0.2 110 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.175 0.2 38 X-RAY DIFFRACTION r_mcbond_it1.229 2.016 4590 X-RAY DIFFRACTION r_mcbond_other1.228 2.016 4589 X-RAY DIFFRACTION r_mcangle_it1.844 3.019 5736 X-RAY DIFFRACTION r_mcangle_other1.844 3.019 5737 X-RAY DIFFRACTION r_scbond_it1.989 2.243 4369 X-RAY DIFFRACTION r_scbond_other1.988 2.243 4370 X-RAY DIFFRACTION r_scangle_it3.057 3.283 6504 X-RAY DIFFRACTION r_scangle_other3.057 3.283 6505 X-RAY DIFFRACTION r_lrange_it5.142 26.125 10331 X-RAY DIFFRACTION r_lrange_other4.978 25.44 10035 X-RAY DIFFRACTION r_ncsr_local_group_10.059 0.05 18391
Refine LS restraints NCS Ens-ID Dom-ID Auth asym-ID Refine-ID タイプ Rms dev position (Å)Weight position 1 1 AX-RAY DIFFRACTION Local ncs0.05871 0.05008 1 2 BX-RAY DIFFRACTION Local ncs0.05871 0.05008
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 (11 x 20) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Rfactor all Num. reflection all Fsc free Fsc work % reflection obs (%)WRfactor Rwork 1.762-1.808 0.321 9 0.282 151 0.284 9495 0.754 0.777 1.6851 0.275 1.808-1.857 0.285 25 0.252 705 0.253 9270 0.793 0.838 7.8749 0.239 1.857-1.911 0.305 59 0.223 1238 0.226 9002 0.85 0.872 14.4079 0.209 1.911-1.97 0.267 116 0.231 2336 0.233 8734 0.848 0.866 28.0742 0.213 1.97-2.034 0.257 219 0.225 3613 0.227 8503 0.866 0.875 45.0664 0.202 2.034-2.106 0.225 240 0.203 4405 0.204 8214 0.887 0.904 56.5498 0.178 2.106-2.185 0.235 250 0.193 4926 0.195 7943 0.899 0.914 65.1643 0.165 2.185-2.274 0.223 312 0.19 5476 0.192 7643 0.906 0.916 75.7294 0.154 2.274-2.375 0.234 334 0.187 6175 0.189 7314 0.9 0.919 88.9937 0.147 2.375-2.491 0.215 356 0.177 6476 0.179 7047 0.923 0.93 96.9491 0.141 2.491-2.626 0.199 349 0.162 6304 0.164 6679 0.934 0.946 99.6107 0.13 2.626-2.785 0.212 310 0.148 6006 0.152 6316 0.942 0.956 100 0.121 2.785-2.977 0.183 308 0.137 5667 0.139 5977 0.955 0.965 99.9665 0.115 2.977-3.215 0.177 288 0.14 5259 0.142 5548 0.96 0.966 99.982 0.123 3.215-3.521 0.176 256 0.139 4868 0.141 5124 0.968 0.973 100 0.129 3.521-3.936 0.169 250 0.132 4408 0.134 4658 0.969 0.977 100 0.126 3.936-4.544 0.145 192 0.11 3954 0.112 4146 0.98 0.983 100 0.107 4.544-5.561 0.143 187 0.104 3328 0.106 3515 0.979 0.985 100 0.107 5.561-7.848 0.161 124 0.129 2635 0.131 2759 0.972 0.979 100 0.131 7.848-87.099 0.164 82 0.143 1520 0.144 1605 0.974 0.974 99.8131 0.162
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 2) 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 0.522 -0.11 0.0103 0.2842 0.0377 0.6645 -0.0581 0.0036 0.0827 -0.0158 -0.0175 0.0736 -0.0766 -0.0918 0.0756 0.0172 0.0107 -0.0254 0.0151 -0.0138 0.0505 -24.6642 -20.3033 32.4404 2 0.5843 -0.1172 0.0931 0.2847 0.1021 0.5176 -0.0433 0.1259 0.026 -0.06 -0.0103 -0.023 -0.0075 0.0844 0.0537 0.0242 -0.0124 0.0052 0.0471 0.0179 0.0129 7.1894 -29.465 17.4642
精密化 TLSグループ ID Refine-ID Refine TLS-ID Selection Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 ALLA15 - 588 2 X-RAY DIFFRACTION 1 ALLA701 3 X-RAY DIFFRACTION 2 ALLB16 - 587 4 X-RAY DIFFRACTION 2 ALLB701