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 : 1.65→28.562 Å / Cor.coef. Fo :Fc : 0.938 / Cor.coef. Fo :Fc free : 0.91 / SU B : 2.521 / SU ML : 0.084 / 交差検証法 : THROUGHOUT / ESU R : 0.133 / ESU R Free : 0.142 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.2816 542 5.294 % Rwork 0.216 9696 - all 0.22 - - obs - 10238 87.437 %
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 : 15.201 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.003 Å2 -0.001 Å2 -0 Å2 2- - -0.003 Å2 0 Å2 3- - - 0.009 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.65→28.562 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 0 424 278 100 802
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_d0.021 0.018 787 X-RAY DIFFRACTION r_bond_other_d0.029 0.023 354 X-RAY DIFFRACTION r_angle_refined_deg2.984 2.288 1198 X-RAY DIFFRACTION r_angle_other_deg3.474 2.486 832 X-RAY DIFFRACTION r_chiral_restr0.191 0.2 154 X-RAY DIFFRACTION r_chiral_restr_other1.62 0.2 22 X-RAY DIFFRACTION r_gen_planes_refined0.017 0.021 417 X-RAY DIFFRACTION r_gen_planes_other0.001 0.023 136 X-RAY DIFFRACTION r_nbd_refined0.219 0.2 89 X-RAY DIFFRACTION r_symmetry_nbd_other0.24 0.2 447 X-RAY DIFFRACTION r_nbtor_refined0.253 0.2 301 X-RAY DIFFRACTION r_symmetry_nbtor_other0.263 0.2 198 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.229 0.2 63 X-RAY DIFFRACTION r_symmetry_nbd_refined0.1 0.2 14 X-RAY DIFFRACTION r_nbd_other0.19 0.2 49 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.145 0.2 16 X-RAY DIFFRACTION r_scbond_it1.955 1.547 787 X-RAY DIFFRACTION r_scbond_other1.955 1.557 788 X-RAY DIFFRACTION r_scangle_it3.214 2.305 1198 X-RAY DIFFRACTION r_scangle_other3.213 2.316 1199 X-RAY DIFFRACTION r_lrange_it5.059 13.795 1086 X-RAY DIFFRACTION r_lrange_other5.065 13.592 1074
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 (%)1.65-1.693 0.317 10 0.245 348 X-RAY DIFFRACTION 42.5684 1.693-1.739 0.251 13 0.241 394 X-RAY DIFFRACTION 48.8595 1.739-1.79 0.345 18 0.223 471 X-RAY DIFFRACTION 61.5094 1.79-1.845 0.293 34 0.231 584 X-RAY DIFFRACTION 79.6392 1.845-1.905 0.256 29 0.236 705 X-RAY DIFFRACTION 95.8225 1.905-1.972 0.36 36 0.231 693 X-RAY DIFFRACTION 99.4543 1.972-2.046 0.231 35 0.204 678 X-RAY DIFFRACTION 100 2.046-2.13 0.239 42 0.204 639 X-RAY DIFFRACTION 100 2.13-2.225 0.338 42 0.207 611 X-RAY DIFFRACTION 99.6947 2.225-2.333 0.329 37 0.224 589 X-RAY DIFFRACTION 99.523 2.333-2.459 0.259 31 0.226 568 X-RAY DIFFRACTION 100 2.459-2.608 0.303 21 0.246 556 X-RAY DIFFRACTION 100 2.608-2.788 0.374 31 0.26 510 X-RAY DIFFRACTION 100 2.788-3.011 0.382 35 0.225 472 X-RAY DIFFRACTION 99.4118 3.011-3.298 0.312 28 0.219 436 X-RAY DIFFRACTION 97.8903 3.298-3.687 0.276 25 0.2 402 X-RAY DIFFRACTION 98.1609 3.687-4.256 0.169 26 0.168 338 X-RAY DIFFRACTION 97.0667 4.256-5.209 0.219 20 0.156 311 X-RAY DIFFRACTION 99.3994 5.209-7.353 0.232 14 0.196 253 X-RAY DIFFRACTION 99.2565 7.353-28.562 0.269 15 0.272 138 X-RAY DIFFRACTION 87.931