ソフトウェア 名称 バージョン 分類 REFMAC5.8.0267精密化 HKL-2000データ削減 HKL-2000データスケーリング PHASER位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 5UEE解像度 : 1.44→50 Å / Cor.coef. Fo :Fc : 0.954 / Cor.coef. Fo :Fc free : 0.953 / SU B : 0.986 / SU ML : 0.04 / 交差検証法 : THROUGHOUT / ESU R : 0.075 / ESU R Free : 0.074 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.2182 889 4.777 % Rwork 0.1986 17722 - all 0.2 - - obs - 18611 87.413 %
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 : 15.913 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.001 Å2 0.001 Å2 0 Å2 2- - 0.001 Å2 -0 Å2 3- - - -0.005 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.44→50 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 0 378 332 148 858
拘束条件 大きな表を表示 (5 x 22) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.028 0.018 794 X-RAY DIFFRACTION r_bond_other_d0.031 0.025 356 X-RAY DIFFRACTION r_angle_refined_deg3.208 2.14 1198 X-RAY DIFFRACTION r_angle_other_deg3.62 3.213 834 X-RAY DIFFRACTION r_chiral_restr0.138 0.2 142 X-RAY DIFFRACTION r_chiral_restr_other1.723 0.2 24 X-RAY DIFFRACTION r_gen_planes_refined0.023 0.021 400 X-RAY DIFFRACTION r_gen_planes_other0.002 0.023 148 X-RAY DIFFRACTION r_nbd_refined0.087 0.2 83 X-RAY DIFFRACTION r_symmetry_nbd_other0.206 0.2 518 X-RAY DIFFRACTION r_nbtor_refined0.247 0.2 314 X-RAY DIFFRACTION r_symmetry_nbtor_other0.286 0.2 172 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.221 0.2 117 X-RAY DIFFRACTION r_symmetry_nbd_refined0.119 0.2 11 X-RAY DIFFRACTION r_nbd_other0.171 0.2 38 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.303 0.2 24 X-RAY DIFFRACTION r_scbond_it2.182 1.56 792 X-RAY DIFFRACTION r_scbond_other2.181 1.559 793 X-RAY DIFFRACTION r_scangle_it3.038 2.367 1198 X-RAY DIFFRACTION r_scangle_other3.038 2.367 1199 X-RAY DIFFRACTION r_lrange_it4.568 15.292 1156 X-RAY DIFFRACTION r_lrange_other4.209 14.514 1110
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 (%)1.44-1.477 0.248 30 0.185 599 X-RAY DIFFRACTION 40.8973 1.477-1.518 0.195 34 0.183 680 X-RAY DIFFRACTION 47.2535 1.518-1.562 0.246 23 0.221 799 X-RAY DIFFRACTION 56.6897 1.562-1.61 0.295 51 0.25 1066 X-RAY DIFFRACTION 79.0517 1.61-1.663 0.263 72 0.197 1310 X-RAY DIFFRACTION 98.2232 1.663-1.721 0.255 47 0.205 1274 X-RAY DIFFRACTION 99.7734 1.721-1.786 0.226 58 0.192 1250 X-RAY DIFFRACTION 100 1.786-1.859 0.18 69 1161 X-RAY DIFFRACTION 99.7567 1.859-1.942 0.235 73 0.209 1146 X-RAY DIFFRACTION 100 1.942-2.036 0.222 54 1097 X-RAY DIFFRACTION 100 2.036-2.146 0.294 67 0.205 1017 X-RAY DIFFRACTION 100 2.146-2.276 0.223 58 998 X-RAY DIFFRACTION 100 2.276-2.433 0.225 45 0.188 946 X-RAY DIFFRACTION 100 2.433-2.628 0.332 41 0.206 865 X-RAY DIFFRACTION 100 2.628-2.879 0.369 30 0.228 832 X-RAY DIFFRACTION 99.8841 2.879-3.218 0.193 19 0.186 743 X-RAY DIFFRACTION 99.4778 3.218-3.715 0.162 45 650 X-RAY DIFFRACTION 99.2857 3.715-4.548 0.134 28 0.148 566 X-RAY DIFFRACTION 99 4.548-6.422 0.159 32 442 X-RAY DIFFRACTION 100 6.422-50 0.175 13 281 X-RAY DIFFRACTION 98.9899