ソフトウェア 名称 バージョン 分類 REFMAC5.8.0267精密化 xia2データ削減 DIALS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 : 2.2→82.83 Å / Cor.coef. Fo :Fc : 0.945 / Cor.coef. Fo :Fc free : 0.907 / SU B : 4.994 / SU ML : 0.14 / 交差検証法 : THROUGHOUT / ESU R : 0.059 / ESU R Free : 0.048 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.2747 290 5.447 % Rwork 0.225 5034 - all 0.228 - - obs - 5324 99.663 %
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 : 55.478 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.556 Å2 -0 Å2 -0 Å2 2- - -0.556 Å2 -0 Å2 3- - - 1.112 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.2→82.83 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 0 378 318 0 696
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_d0.017 0.018 780 X-RAY DIFFRACTION r_bond_other_d0.025 0.025 343 X-RAY DIFFRACTION r_angle_refined_deg2.663 2.131 1190 X-RAY DIFFRACTION r_angle_other_deg4.041 3.213 811 X-RAY DIFFRACTION r_chiral_restr0.194 0.2 140 X-RAY DIFFRACTION r_chiral_restr_other1.885 0.2 22 X-RAY DIFFRACTION r_gen_planes_refined0.01 0.021 400 X-RAY DIFFRACTION r_gen_planes_other0.002 0.023 148 X-RAY DIFFRACTION r_nbd_refined0.133 0.2 132 X-RAY DIFFRACTION r_symmetry_nbd_other0.229 0.2 483 X-RAY DIFFRACTION r_nbtor_refined0.249 0.2 314 X-RAY DIFFRACTION r_symmetry_nbtor_other0.228 0.2 171 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.117 0.2 17 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_other0.028 0.2 4 X-RAY DIFFRACTION r_symmetry_nbd_refined0.178 0.2 20 X-RAY DIFFRACTION r_nbd_other0.211 0.2 38 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.374 0.2 3 X-RAY DIFFRACTION r_scbond_it5.028 5.818 779 X-RAY DIFFRACTION r_scbond_other5.025 5.821 780 X-RAY DIFFRACTION r_scangle_it6.744 8.71 1190 X-RAY DIFFRACTION r_scangle_other6.742 8.713 1191 X-RAY DIFFRACTION r_lrange_it8.328 57.777 1099 X-RAY DIFFRACTION r_lrange_other8.324 57.776 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 (%)2.2-2.257 0.425 17 0.214 367 X-RAY DIFFRACTION 99.7403 2.257-2.319 0.264 25 349 X-RAY DIFFRACTION 100 2.319-2.386 0.307 11 0.301 349 X-RAY DIFFRACTION 100 2.386-2.459 0.296 20 329 X-RAY DIFFRACTION 100 2.459-2.54 0.326 15 0.322 334 X-RAY DIFFRACTION 100 2.54-2.629 0.478 20 0.286 308 X-RAY DIFFRACTION 99.696 2.629-2.728 0.434 17 0.266 304 X-RAY DIFFRACTION 100 2.728-2.839 0.453 17 0.313 298 X-RAY DIFFRACTION 100 2.839-2.966 0.455 12 0.272 293 X-RAY DIFFRACTION 100 2.966-3.11 0.369 8 0.24 268 X-RAY DIFFRACTION 100 3.11-3.278 0.288 18 0.258 265 X-RAY DIFFRACTION 100 3.278-3.477 0.309 18 0.21 243 X-RAY DIFFRACTION 100 3.477-3.716 0.189 10 244 X-RAY DIFFRACTION 100 3.716-4.013 0.303 16 0.175 205 X-RAY DIFFRACTION 99.5496 4.013-4.395 0.183 13 0.173 208 X-RAY DIFFRACTION 100 4.395-4.912 0.163 10 0.158 182 X-RAY DIFFRACTION 100 4.912-5.669 0.195 19 0.182 166 X-RAY DIFFRACTION 100 5.669-6.935 0.262 11 0.216 137 X-RAY DIFFRACTION 100 6.935-9.773 0.26 7 0.237 120 X-RAY DIFFRACTION 99.2188 9.773-82.83 0.315 6 0.256 65 X-RAY DIFFRACTION 83.5294