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 : 1.714→50 Å / Cor.coef. Fo :Fc : 0.948 / Cor.coef. Fo :Fc free : 0.943 / SU B : 1.984 / SU ML : 0.065 / 交差検証法 : THROUGHOUT / ESU R : 0.119 / ESU R Free : 0.107 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.2202 611 5.222 % Rwork 0.2052 11090 - all 0.206 - - obs - 11701 93.833 %
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 : 15.717 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.005 Å2 -0.003 Å2 -0 Å2 2- - -0.005 Å2 0 Å2 3- - - 0.018 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.714→50 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 0 378 328 115 821
拘束条件 大きな表を表示 (5 x 23) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.027 0.018 795 X-RAY DIFFRACTION r_bond_other_d0.032 0.025 352 X-RAY DIFFRACTION r_angle_refined_deg3.048 2.144 1206 X-RAY DIFFRACTION r_angle_other_deg3.9 3.214 826 X-RAY DIFFRACTION r_chiral_restr0.135 0.2 142 X-RAY DIFFRACTION r_chiral_restr_other1.779 0.2 24 X-RAY DIFFRACTION r_gen_planes_refined0.019 0.021 400 X-RAY DIFFRACTION r_gen_planes_other0.001 0.023 148 X-RAY DIFFRACTION r_nbd_refined0.168 0.2 82 X-RAY DIFFRACTION r_symmetry_nbd_other0.22 0.2 515 X-RAY DIFFRACTION r_nbtor_refined0.245 0.2 317 X-RAY DIFFRACTION r_symmetry_nbtor_other0.292 0.2 166 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.305 0.2 101 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_other0.041 0.2 2 X-RAY DIFFRACTION r_symmetry_nbd_refined0.08 0.2 16 X-RAY DIFFRACTION r_nbd_other0.172 0.2 57 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.181 0.2 12 X-RAY DIFFRACTION r_scbond_it2.187 1.57 793 X-RAY DIFFRACTION r_scbond_other2.185 1.57 794 X-RAY DIFFRACTION r_scangle_it2.842 2.389 1206 X-RAY DIFFRACTION r_scangle_other2.841 2.388 1207 X-RAY DIFFRACTION r_lrange_it5.342 14.333 1135 X-RAY DIFFRACTION r_lrange_other5.103 13.723 1100
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 (%)1.714-1.759 0.196 36 0.18 452 X-RAY DIFFRACTION 53.7445 1.759-1.807 0.202 29 587 X-RAY DIFFRACTION 71.2139 1.807-1.859 0.357 34 0.235 745 X-RAY DIFFRACTION 91.0047 1.859-1.916 0.224 37 782 X-RAY DIFFRACTION 97.8495 1.916-1.979 0.193 44 0.211 752 X-RAY DIFFRACTION 99.8745 1.979-2.049 0.177 21 754 X-RAY DIFFRACTION 100 2.049-2.126 0.218 38 0.202 729 X-RAY DIFFRACTION 100 2.126-2.213 0.154 38 689 X-RAY DIFFRACTION 100 2.213-2.311 0.264 53 0.226 654 X-RAY DIFFRACTION 100 2.311-2.424 0.285 33 0.204 642 X-RAY DIFFRACTION 100 2.424-2.555 0.244 31 0.207 613 X-RAY DIFFRACTION 100 2.555-2.71 0.248 29 0.226 574 X-RAY DIFFRACTION 100 2.71-2.896 0.305 29 0.248 544 X-RAY DIFFRACTION 100 2.896-3.128 0.211 32 520 X-RAY DIFFRACTION 100 3.128-3.426 0.24 25 0.195 473 X-RAY DIFFRACTION 100 3.426-3.83 0.156 22 435 X-RAY DIFFRACTION 99.7817 3.83-4.421 0.125 22 385 X-RAY DIFFRACTION 100 4.421-5.411 0.139 22 0.139 332 X-RAY DIFFRACTION 100 5.411-7.636 0.21 23 0.205 259 X-RAY DIFFRACTION 100 7.636-50 0.445 13 0.275 169 X-RAY DIFFRACTION 98.3784