ソフトウェア 名称 バージョン 分類 REFMAC5.8.0267精密化 XDSデータ削減 XSCALEデータスケーリング MOLREP位相決定 Cootモデル構築 BUSTER精密化 PARROT位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 5ng7解像度 : 1.61→45.663 Å / Cor.coef. Fo :Fc : 0.973 / Cor.coef. Fo :Fc free : 0.956 / SU B : 2.635 / SU ML : 0.087 / 交差検証法 : FREE R-VALUE / ESU R : 0.103 / ESU R Free : 0.105 / 詳細 : Hydrogens have not been usedRfactor 反射数 %反射 Rfree 0.2226 3603 4.924 % Rwork 0.1803 69572 - all 0.182 - - obs - 73175 97.448 %
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 PLUS MASK原子変位パラメータ Biso mean : 33.552 Å2 Baniso -1 Baniso -2 Baniso -3 1- -1.032 Å2 0 Å2 -1.534 Å2 2- - 0.244 Å2 0 Å2 3- - - 1.173 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.61→45.663 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4839 0 83 300 5222
拘束条件 大きな表を表示 (5 x 19) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.011 0.012 5566 X-RAY DIFFRACTION r_angle_refined_deg1.727 1.638 7623 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.804 5 728 X-RAY DIFFRACTION r_dihedral_angle_2_deg33.828 22.432 292 X-RAY DIFFRACTION r_dihedral_angle_3_deg16.664 15 1066 X-RAY DIFFRACTION r_dihedral_angle_4_deg23.874 15 31 X-RAY DIFFRACTION r_chiral_restr0.118 0.2 711 X-RAY DIFFRACTION r_gen_planes_refined0.011 0.02 4191 X-RAY DIFFRACTION r_nbd_refined0.23 0.2 2593 X-RAY DIFFRACTION r_nbtor_refined0.32 0.2 3691 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.174 0.2 289 X-RAY DIFFRACTION r_symmetry_nbd_refined0.28 0.2 98 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.179 0.2 27 X-RAY DIFFRACTION r_mcbond_it5.896 7.803 2501 X-RAY DIFFRACTION r_mcangle_it6.892 13.068 3163 X-RAY DIFFRACTION r_scbond_it8.969 9.296 3065 X-RAY DIFFRACTION r_scangle_it10.36 14.881 4383 X-RAY DIFFRACTION r_lrange_it11.018 58.272 23665 X-RAY DIFFRACTION r_ncsr_local_group_10.116 0.05 10345
Refine LS restraints NCS Ens-ID Dom-ID Auth asym-ID Refine-ID タイプ Rms dev position (Å)Weight position 1 1 AAAX-RAY DIFFRACTION Local ncs0.116 0.05008 1 2 BBBX-RAY DIFFRACTION Local ncs0.116 0.05008
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 (%)1.61-1.652 0.372 243 0.35 5204 X-RAY DIFFRACTION 98.4813 1.652-1.697 0.369 243 0.334 5004 X-RAY DIFFRACTION 98.1298 1.697-1.746 0.311 242 0.302 4836 X-RAY DIFFRACTION 97.6351 1.746-1.8 0.299 260 0.262 4687 X-RAY DIFFRACTION 97.4202 1.8-1.859 0.277 221 0.234 4592 X-RAY DIFFRACTION 97.706 1.859-1.924 0.246 216 0.206 4480 X-RAY DIFFRACTION 97.6096 1.924-1.996 0.222 231 0.184 4232 X-RAY DIFFRACTION 97.8943 1.996-2.078 0.237 243 0.189 4146 X-RAY DIFFRACTION 98.6292 2.078-2.17 0.211 199 0.184 3961 X-RAY DIFFRACTION 98.3917 2.17-2.276 0.231 182 0.183 3783 X-RAY DIFFRACTION 97.8046 2.276-2.398 0.225 184 0.178 3641 X-RAY DIFFRACTION 98.1524 2.398-2.543 0.229 191 0.175 3398 X-RAY DIFFRACTION 97.7396 2.543-2.718 0.24 196 0.172 3222 X-RAY DIFFRACTION 98.1902 2.718-2.935 0.241 151 0.177 2932 X-RAY DIFFRACTION 96.6761 2.935-3.214 0.219 145 0.185 2701 X-RAY DIFFRACTION 95.4393 3.214-3.591 0.192 135 0.162 2430 X-RAY DIFFRACTION 95 3.591-4.143 0.18 111 0.139 2173 X-RAY DIFFRACTION 94.9688 4.143-5.064 0.183 98 0.131 1840 X-RAY DIFFRACTION 95.2802 5.064-7.118 0.219 72 0.183 1457 X-RAY DIFFRACTION 95.6223 7.118-45.663 0.217 40 0.186 853 X-RAY DIFFRACTION 94.6978