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 : 1.67→50 Å / Cor.coef. Fo :Fc : 0.949 / Cor.coef. Fo :Fc free : 0.952 / SU B : 1.706 / SU ML : 0.059 / 交差検証法 : THROUGHOUT / ESU R : 0.114 / ESU R Free : 0.105 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.2209 616 5.193 % Rwork 0.2017 11246 - all 0.203 - - obs - 11862 87.925 %
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 : 17.097 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.008 Å2 0.004 Å2 0 Å2 2- - 0.008 Å2 -0 Å2 3- - - -0.026 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.67→50 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 0 511 195 108 814
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_d0.027 0.017 792 X-RAY DIFFRACTION r_bond_other_d0.027 0.024 346 X-RAY DIFFRACTION r_angle_refined_deg3.072 2.043 1204 X-RAY DIFFRACTION r_angle_other_deg3.845 3.096 814 X-RAY DIFFRACTION r_chiral_restr0.504 0.2 140 X-RAY DIFFRACTION r_chiral_restr_other1.83 0.2 20 X-RAY DIFFRACTION r_gen_planes_refined0.021 0.021 400 X-RAY DIFFRACTION r_gen_planes_other0.001 0.022 148 X-RAY DIFFRACTION r_nbd_refined0.104 0.2 92 X-RAY DIFFRACTION r_symmetry_nbd_other0.216 0.2 499 X-RAY DIFFRACTION r_nbtor_refined0.252 0.2 312 X-RAY DIFFRACTION r_symmetry_nbtor_other0.239 0.2 184 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.232 0.2 88 X-RAY DIFFRACTION r_symmetry_nbd_refined0.119 0.2 11 X-RAY DIFFRACTION r_nbd_other0.194 0.2 36 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.261 0.2 16 X-RAY DIFFRACTION r_scbond_it2.397 1.764 790 X-RAY DIFFRACTION r_scbond_other2.395 1.763 791 X-RAY DIFFRACTION r_scangle_it3.675 2.688 1204 X-RAY DIFFRACTION r_scangle_other3.674 2.687 1205 X-RAY DIFFRACTION r_lrange_it5.398 15.48 1130 X-RAY DIFFRACTION r_lrange_other5.189 14.975 1105
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 (%)1.67-1.713 0.302 25 0.164 401 X-RAY DIFFRACTION 44.2368 1.713-1.76 0.238 26 0.156 452 X-RAY DIFFRACTION 51.0139 1.76-1.811 0.137 26 549 X-RAY DIFFRACTION 60.9756 1.811-1.867 0.208 48 628 X-RAY DIFFRACTION 74.5314 1.867-1.928 0.269 17 0.224 822 X-RAY DIFFRACTION 96.5478 1.928-1.996 0.35 35 0.236 811 X-RAY DIFFRACTION 99.6466 1.996-2.071 0.262 41 0.197 764 X-RAY DIFFRACTION 100 2.071-2.156 0.189 37 757 X-RAY DIFFRACTION 100 2.156-2.251 0.319 34 0.225 719 X-RAY DIFFRACTION 100 2.251-2.361 0.212 51 0.22 683 X-RAY DIFFRACTION 100 2.361-2.489 0.276 40 0.216 656 X-RAY DIFFRACTION 100 2.489-2.64 0.212 37 636 X-RAY DIFFRACTION 100 2.64-2.822 0.245 33 0.234 593 X-RAY DIFFRACTION 100 2.822-3.048 0.219 41 0.217 540 X-RAY DIFFRACTION 100 3.048-3.338 0.136 23 509 X-RAY DIFFRACTION 100 3.338-3.731 0.175 31 0.174 475 X-RAY DIFFRACTION 100 3.731-4.307 0.203 28 0.152 406 X-RAY DIFFRACTION 100 4.307-5.271 0.273 20 0.149 370 X-RAY DIFFRACTION 100 5.271-7.439 0.174 17 0.201 285 X-RAY DIFFRACTION 100 7.439-50 0.251 6 190 X-RAY DIFFRACTION 99.4924