ソフトウェア 名称 バージョン 分類 Aimless0.7.4データスケーリング REFMAC5.8.0258精密化 PDB_EXTRACT3.25 データ抽出 MOSFLMデータ削減 MoRDa位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 6IQO解像度 : 2.501→25.296 Å / Cor.coef. Fo :Fc : 0.951 / Cor.coef. Fo :Fc free : 0.919 / SU B : 11.938 / SU ML : 0.242 / 交差検証法 : FREE R-VALUE / ESU R : 0.471 / ESU R Free : 0.306 詳細 : Hydrogens have been added in their riding positions. Sulfur f'' term set to 2.5e to account for partial substitution of SeMet for MetRfactor 反射数 %反射 Rfree 0.2727 194 4.181 % Rwork 0.2223 - - all 0.224 - - obs - 4640 87.829 %
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原子変位パラメータ Biso mean : 79.593 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.435 Å2 -0.218 Å2 0 Å2 2- - -0.435 Å2 0 Å2 3- - - 1.412 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.501→25.296 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 783 0 0 16 799
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_d0.01 0.013 788 X-RAY DIFFRACTION r_bond_other_d0.001 0.018 748 X-RAY DIFFRACTION r_angle_refined_deg1.605 1.647 1052 X-RAY DIFFRACTION r_angle_other_deg1.262 1.577 1743 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.778 5 98 X-RAY DIFFRACTION r_dihedral_angle_2_deg36.103 22.642 53 X-RAY DIFFRACTION r_dihedral_angle_3_deg20.702 15 163 X-RAY DIFFRACTION r_dihedral_angle_4_deg20.708 15 9 X-RAY DIFFRACTION r_chiral_restr0.06 0.2 101 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.02 890 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 149 X-RAY DIFFRACTION r_nbd_refined0.222 0.2 176 X-RAY DIFFRACTION r_symmetry_nbd_other0.19 0.2 673 X-RAY DIFFRACTION r_nbtor_refined0.153 0.2 372 X-RAY DIFFRACTION r_symmetry_nbtor_other0.086 0.2 425 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.154 0.2 20 X-RAY DIFFRACTION r_symmetry_nbd_refined0.258 0.2 11 X-RAY DIFFRACTION r_nbd_other0.227 0.2 51 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.142 0.2 4 X-RAY DIFFRACTION r_mcbond_it7.567 7.783 395 X-RAY DIFFRACTION r_mcbond_other7.344 7.773 394 X-RAY DIFFRACTION r_mcangle_it9.843 11.721 492 X-RAY DIFFRACTION r_mcangle_other9.834 11.74 493 X-RAY DIFFRACTION r_scbond_it9.396 9.382 393 X-RAY DIFFRACTION r_scbond_other9.385 9.389 394 X-RAY DIFFRACTION r_scangle_it14.901 13.554 560 X-RAY DIFFRACTION r_scangle_other14.887 13.563 561 X-RAY DIFFRACTION r_lrange_it17.389 94.379 856 X-RAY DIFFRACTION r_lrange_other17.382 94.474 857
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 (%)2.501-2.566 0.364 9 0.355 201 X-RAY DIFFRACTION 53.435 2.566-2.636 0.546 10 0.359 192 X-RAY DIFFRACTION 55.647 2.636-2.713 0.273 8 0.356 224 X-RAY DIFFRACTION 64.444 2.713-2.796 0.436 9 0.352 242 X-RAY DIFFRACTION 69.916 2.796-2.887 0.562 11 0.308 286 X-RAY DIFFRACTION 86.842 2.887-2.988 0.321 18 0.279 315 X-RAY DIFFRACTION 99.701 2.988-3.101 0.452 16 0.29 309 X-RAY DIFFRACTION 100 3.101-3.227 0.244 9 0.273 307 X-RAY DIFFRACTION 99.685 3.227-3.37 0.24 16 0.245 274 X-RAY DIFFRACTION 100 3.37-3.534 0.247 15 0.212 269 X-RAY DIFFRACTION 100 3.534-3.724 0.218 6 0.196 265 X-RAY DIFFRACTION 100 3.724-3.949 0.244 10 0.207 250 X-RAY DIFFRACTION 100 3.949-4.221 0.19 11 0.175 232 X-RAY DIFFRACTION 99.59 4.221-4.557 0.193 6 0.19 223 X-RAY DIFFRACTION 100 4.557-4.989 0.248 5 0.206 207 X-RAY DIFFRACTION 100 4.989-5.572 0.45 13 0.249 173 X-RAY DIFFRACTION 99.465 5.572-6.424 0.411 8 0.239 170 X-RAY DIFFRACTION 99.441 6.424-7.844 0.203 8 0.194 132 X-RAY DIFFRACTION 97.902 7.844-10.992 0.195 5 0.176 111 X-RAY DIFFRACTION 99.145 10.992-25.296 0.064 1 0.222 64 X-RAY DIFFRACTION 89.041