ソフトウェア 名称 バージョン 分類 REFMAC5.8.0258精密化 HKL-2000データ削減 HKL-2000データスケーリング MOLREP位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 1F8Q解像度 : 1.08→24.038 Å / Cor.coef. Fo :Fc : 0.952 / Cor.coef. Fo :Fc free : 0.945 / SU B : 1.204 / SU ML : 0.028 / 交差検証法 : FREE R-VALUE / ESU R : 0.038 / ESU R Free : 0.039 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.2215 4939 5.135 % Rwork 0.2024 - - all 0.203 - - obs - 96174 93.841 %
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 mean : 16.437 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.259 Å2 -0.129 Å2 -0 Å2 2- - -0.259 Å2 0 Å2 3- - - 0.84 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.08→24.038 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1924 0 24 276 2224
拘束条件 大きな表を表示 (5 x 29) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.012 0.013 2032 X-RAY DIFFRACTION r_bond_other_d0.001 0.017 1913 X-RAY DIFFRACTION r_angle_refined_deg1.743 1.661 2770 X-RAY DIFFRACTION r_angle_other_deg1.575 1.58 4424 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.875 5 255 X-RAY DIFFRACTION r_dihedral_angle_2_deg33.883 21.442 104 X-RAY DIFFRACTION r_dihedral_angle_3_deg12.278 15 341 X-RAY DIFFRACTION r_dihedral_angle_4_deg20.448 15 16 X-RAY DIFFRACTION r_chiral_restr0.09 0.2 275 X-RAY DIFFRACTION r_gen_planes_refined0.009 0.02 2293 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 438 X-RAY DIFFRACTION r_nbd_refined0.219 0.2 413 X-RAY DIFFRACTION r_symmetry_nbd_other0.172 0.2 1844 X-RAY DIFFRACTION r_nbtor_refined0.179 0.2 1032 X-RAY DIFFRACTION r_symmetry_nbtor_other0.082 0.2 976 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.124 0.2 133 X-RAY DIFFRACTION r_symmetry_nbd_refined0.245 0.2 12 X-RAY DIFFRACTION r_nbd_other0.185 0.2 34 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.105 0.2 14 X-RAY DIFFRACTION r_mcbond_it0.903 1.312 1008 X-RAY DIFFRACTION r_mcbond_other0.899 1.311 1007 X-RAY DIFFRACTION r_mcangle_it1.363 1.972 1267 X-RAY DIFFRACTION r_mcangle_other1.363 1.973 1268 X-RAY DIFFRACTION r_scbond_it1.61 1.539 1024 X-RAY DIFFRACTION r_scbond_other1.609 1.54 1025 X-RAY DIFFRACTION r_scangle_it2.458 2.23 1503 X-RAY DIFFRACTION r_scangle_other2.457 2.231 1504 X-RAY DIFFRACTION r_lrange_it3.808 16.782 2347 X-RAY DIFFRACTION r_lrange_other3.581 16.087 2287
LS精密化 シェル 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 Refine-ID % reflection obs (%)1.08-1.107 0.37 389 0.34 7197 X-RAY DIFFRACTION 99.8815 1.107-1.138 0.311 402 0.308 7000 X-RAY DIFFRACTION 99.9055 1.138-1.171 0.276 338 0.27 6804 X-RAY DIFFRACTION 99.7347 1.171-1.207 0.264 374 0.24 6595 X-RAY DIFFRACTION 99.5714 1.207-1.246 0.229 363 0.227 6359 X-RAY DIFFRACTION 99.5262 1.246-1.29 0.217 322 0.211 6137 X-RAY DIFFRACTION 99.2014 1.29-1.339 0.216 340 0.2 5951 X-RAY DIFFRACTION 99.2428 1.339-1.393 0.211 303 0.193 5691 X-RAY DIFFRACTION 98.7642 1.393-1.455 0.208 285 0.179 5448 X-RAY DIFFRACTION 98.7087 1.455-1.526 0.189 295 0.167 5172 X-RAY DIFFRACTION 98.6289 1.526-1.609 0.195 260 0.166 4937 X-RAY DIFFRACTION 97.8719 1.609-1.706 0.188 262 0.173 4655 X-RAY DIFFRACTION 97.4049 1.706-1.824 0.191 205 0.173 4312 X-RAY DIFFRACTION 97.0146 1.824-1.97 0.194 194 0.181 3992 X-RAY DIFFRACTION 95.3531 1.97-2.158 0.212 190 0.175 3542 X-RAY DIFFRACTION 92.5825 2.158-2.412 0.196 174 0.181 3009 X-RAY DIFFRACTION 87.5894 2.412-2.785 0.236 128 0.207 2372 X-RAY DIFFRACTION 78.0275 2.785-3.409 0.241 83 0.247 1389 X-RAY DIFFRACTION 53.9985 3.409-4.815 0.387 26 0.352 443 X-RAY DIFFRACTION 22.3866 4.815-10 0.979 6 0.603 230 X-RAY DIFFRACTION 20.38
精密化 TLS 手法 : refined / Origin x : -20.4994 Å / Origin y : -12.5941 Å / Origin z : -0.0161 Å11 12 13 21 22 23 31 32 33 T 0.014 Å2 -0.0055 Å2 0.0015 Å2 - 0.03 Å2 0.009 Å2 - - 0.0057 Å2 L 0.5383 °2 -0.0486 °2 -0.1692 °2 - 0.1108 °2 -0.0147 °2 - - 0.1079 °2 S -0.0309 Å ° 0.0172 Å ° -0.0147 Å ° 0.0116 Å ° 0.0155 Å ° -0.0022 Å ° 0.0246 Å ° -0.0059 Å ° 0.0153 Å °
精密化 TLSグループ Selection : ALL