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 : 6C8O解像度 : 1.701→41.675 Å / Cor.coef. Fo :Fc : 0.957 / Cor.coef. Fo :Fc free : 0.934 / SU B : 2.416 / SU ML : 0.078 / 交差検証法 : THROUGHOUT / ESU R : 0.133 / ESU R Free : 0.133 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.2399 469 5.196 % Rwork 0.1879 8558 - all 0.191 - - obs - 9027 88.491 %
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 : 15.893 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.01 Å2 0.005 Å2 -0 Å2 2- - 0.01 Å2 0 Å2 3- - - -0.031 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.701→41.675 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 0 378 327 107 812
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_d0.033 0.019 788 X-RAY DIFFRACTION r_bond_other_d0.03 0.024 358 X-RAY DIFFRACTION r_angle_refined_deg3.256 2.377 1192 X-RAY DIFFRACTION r_angle_other_deg3.509 2.604 840 X-RAY DIFFRACTION r_chiral_restr0.197 0.2 152 X-RAY DIFFRACTION r_chiral_restr_other1.478 0.2 26 X-RAY DIFFRACTION r_gen_planes_refined0.018 0.021 418 X-RAY DIFFRACTION r_gen_planes_other0.001 0.023 136 X-RAY DIFFRACTION r_nbd_refined0.124 0.2 94 X-RAY DIFFRACTION r_symmetry_nbd_other0.239 0.2 479 X-RAY DIFFRACTION r_nbtor_refined0.25 0.2 317 X-RAY DIFFRACTION r_symmetry_nbtor_other0.294 0.2 189 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.14 0.2 73 X-RAY DIFFRACTION r_metal_ion_refined0.079 0.2 1 X-RAY DIFFRACTION r_symmetry_nbd_refined0.287 0.2 10 X-RAY DIFFRACTION r_nbd_other0.188 0.2 46 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.185 0.2 20 X-RAY DIFFRACTION r_scbond_it2.3 1.586 788 X-RAY DIFFRACTION r_scbond_other2.299 1.595 789 X-RAY DIFFRACTION r_scangle_it3.691 2.367 1192 X-RAY DIFFRACTION r_scangle_other3.689 2.376 1193 X-RAY DIFFRACTION r_lrange_it7.786 14.436 1131 X-RAY DIFFRACTION r_lrange_other7.776 14.229 1113
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 (%)1.701-1.745 0.298 13 0.173 246 X-RAY DIFFRACTION 36.4276 1.745-1.793 0.282 15 0.201 348 X-RAY DIFFRACTION 48.7903 1.793-1.845 0.309 26 0.22 433 X-RAY DIFFRACTION 65.3846 1.845-1.902 0.267 20 0.241 593 X-RAY DIFFRACTION 91.3562 1.902-1.964 0.289 43 0.248 591 X-RAY DIFFRACTION 97.9907 1.964-2.033 0.268 26 0.199 628 X-RAY DIFFRACTION 100 2.033-2.11 0.24 42 0.217 563 X-RAY DIFFRACTION 100 2.11-2.196 0.21 28 0.186 567 X-RAY DIFFRACTION 100 2.196-2.293 0.331 33 0.219 543 X-RAY DIFFRACTION 98.9691 2.293-2.405 0.248 31 0.184 519 X-RAY DIFFRACTION 100 2.405-2.535 0.323 45 0.185 488 X-RAY DIFFRACTION 100 2.535-2.689 0.323 22 0.215 481 X-RAY DIFFRACTION 100 2.689-2.874 0.216 21 0.201 446 X-RAY DIFFRACTION 100 2.874-3.104 0.191 13 0.178 420 X-RAY DIFFRACTION 99.0847 3.104-3.4 0.18 18 0.161 387 X-RAY DIFFRACTION 99.5086 3.4-3.801 0.231 23 0.16 349 X-RAY DIFFRACTION 98.4127 3.801-4.387 0.145 9 0.134 328 X-RAY DIFFRACTION 100 4.387-5.369 0.133 15 0.136 280 X-RAY DIFFRACTION 100 5.369-7.578 0.152 17 0.183 214 X-RAY DIFFRACTION 99.569 7.578-41.675 0.283 9 0.217 134 X-RAY DIFFRACTION 94.702