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 : 1.652→27.748 Å / Cor.coef. Fo :Fc : 0.943 / Cor.coef. Fo :Fc free : 0.925 / SU B : 1.925 / SU ML : 0.066 / 交差検証法 : THROUGHOUT / ESU R : 0.118 / ESU R Free : 0.114 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.2394 553 4.69 % Rwork 0.2081 11237 - all 0.21 - - obs - 11790 89.008 %
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 : 15.582 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.002 Å2 -0.001 Å2 -0 Å2 2- - -0.002 Å2 0 Å2 3- - - 0.006 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.652→27.748 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 0 378 330 123 831
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_d0.025 0.018 794 X-RAY DIFFRACTION r_bond_other_d0.031 0.025 352 X-RAY DIFFRACTION r_angle_refined_deg2.876 2.135 1192 X-RAY DIFFRACTION r_angle_other_deg4.099 3.208 826 X-RAY DIFFRACTION r_chiral_restr0.461 0.2 140 X-RAY DIFFRACTION r_chiral_restr_other1.883 0.2 24 X-RAY DIFFRACTION r_gen_planes_refined0.016 0.021 400 X-RAY DIFFRACTION r_gen_planes_other0.001 0.023 148 X-RAY DIFFRACTION r_nbd_refined0.086 0.2 67 X-RAY DIFFRACTION r_symmetry_nbd_other0.205 0.2 500 X-RAY DIFFRACTION r_nbtor_refined0.251 0.2 303 X-RAY DIFFRACTION r_symmetry_nbtor_other0.275 0.2 164 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.241 0.2 92 X-RAY DIFFRACTION r_symmetry_nbd_refined0.082 0.2 11 X-RAY DIFFRACTION r_nbd_other0.192 0.2 34 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.209 0.2 15 X-RAY DIFFRACTION r_scbond_it1.891 1.56 794 X-RAY DIFFRACTION r_scbond_other1.89 1.56 795 X-RAY DIFFRACTION r_scangle_it2.275 2.352 1192 X-RAY DIFFRACTION r_scangle_other2.274 2.351 1193 X-RAY DIFFRACTION r_lrange_it3.845 14.506 1101 X-RAY DIFFRACTION r_lrange_other3.694 13.827 1066
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 (%)1.652-1.694 0.296 19 0.213 407 X-RAY DIFFRACTION 44.2368 1.694-1.741 0.135 18 493 X-RAY DIFFRACTION 54.2463 1.741-1.791 0.227 31 0.195 547 X-RAY DIFFRACTION 63.8674 1.791-1.846 0.261 50 0.205 718 X-RAY DIFFRACTION 88.0734 1.846-1.907 0.131 25 828 X-RAY DIFFRACTION 99.4173 1.907-1.974 0.255 43 0.222 783 X-RAY DIFFRACTION 100 1.974-2.048 0.302 21 0.237 792 X-RAY DIFFRACTION 100 2.048-2.132 0.315 42 0.234 746 X-RAY DIFFRACTION 100 2.132-2.227 0.264 44 0.236 699 X-RAY DIFFRACTION 100 2.227-2.335 0.299 29 0.224 684 X-RAY DIFFRACTION 100 2.335-2.461 0.18 29 645 X-RAY DIFFRACTION 100 2.461-2.61 0.296 40 0.23 610 X-RAY DIFFRACTION 100 2.61-2.791 0.336 41 0.229 571 X-RAY DIFFRACTION 100 2.791-3.014 0.289 22 0.212 533 X-RAY DIFFRACTION 99.2844 3.014-3.301 0.172 23 508 X-RAY DIFFRACTION 97.9705 3.301-3.69 0.258 20 0.189 455 X-RAY DIFFRACTION 98.7526 3.69-4.259 0.163 17 417 X-RAY DIFFRACTION 98.4127 4.259-5.213 0.189 25 0.176 350 X-RAY DIFFRACTION 99.4695 5.213-7.358 0.201 8 0.182 286 X-RAY DIFFRACTION 99.3243 7.358-27.748 0.158 6 165 X-RAY DIFFRACTION 89.5288