ソフトウェア 名称 バージョン 分類 REFMAC5.8.0352精密化 XDSデータ削減 Aimless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 : 7BKX解像度 : 2.951→38.18 Å / Cor.coef. Fo :Fc : 0.934 / Cor.coef. Fo :Fc free : 0.907 / SU B : 22.75 / SU ML : 0.376 / 交差検証法 : THROUGHOUT / ESU R : 0.806 / ESU R Free : 0.404 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.2936 323 5.023 % Rwork 0.2345 6107 - all 0.237 - - obs - 6430 99.798 %
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 : 98.323 Å2 Baniso -1 Baniso -2 Baniso -3 1- 6.649 Å2 -0 Å2 0 Å2 2- - 0.7 Å2 -0 Å2 3- - - -7.349 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.951→38.18 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1235 0 45 2 1282
拘束条件 大きな表を表示 (5 x 30) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.01 0.012 1329 X-RAY DIFFRACTION r_bond_other_d0.004 0.016 1107 X-RAY DIFFRACTION r_angle_refined_deg1.361 1.688 1816 X-RAY DIFFRACTION r_angle_other_deg0.432 1.566 2584 X-RAY DIFFRACTION r_dihedral_angle_1_deg7.458 5 154 X-RAY DIFFRACTION r_dihedral_angle_2_deg16.293 5 5 X-RAY DIFFRACTION r_dihedral_angle_3_deg17.414 10 180 X-RAY DIFFRACTION r_dihedral_angle_6_deg13.73 10 62 X-RAY DIFFRACTION r_chiral_restr0.054 0.2 201 X-RAY DIFFRACTION r_gen_planes_refined0.005 0.02 1493 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 270 X-RAY DIFFRACTION r_nbd_refined0.215 0.2 290 X-RAY DIFFRACTION r_symmetry_nbd_other0.207 0.2 1169 X-RAY DIFFRACTION r_nbtor_refined0.19 0.2 639 X-RAY DIFFRACTION r_symmetry_nbtor_other0.083 0.2 692 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.173 0.2 38 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_other0.001 0.2 1 X-RAY DIFFRACTION r_symmetry_nbd_refined0.122 0.2 20 X-RAY DIFFRACTION r_nbd_other0.093 0.2 8 X-RAY DIFFRACTION r_symmetry_metal_ion_refined0.033 0.2 2 X-RAY DIFFRACTION r_mcbond_it7.836 10.196 619 X-RAY DIFFRACTION r_mcbond_other7.835 10.197 619 X-RAY DIFFRACTION r_mcangle_it12.306 15.255 772 X-RAY DIFFRACTION r_mcangle_other12.298 15.254 773 X-RAY DIFFRACTION r_scbond_it7.747 11.045 710 X-RAY DIFFRACTION r_scbond_other7.742 11.051 711 X-RAY DIFFRACTION r_scangle_it11.967 16.321 1044 X-RAY DIFFRACTION r_scangle_other11.962 16.325 1045 X-RAY DIFFRACTION r_lrange_it17.344 129.267 1460 X-RAY DIFFRACTION r_lrange_other17.345 129.303 1461
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 (%)2.951-3.027 0.418 25 0.402 444 X-RAY DIFFRACTION 99.7872 3.027-3.109 0.531 21 0.392 430 X-RAY DIFFRACTION 100 3.109-3.199 0.251 17 0.379 409 X-RAY DIFFRACTION 100 3.199-3.296 0.433 30 0.331 413 X-RAY DIFFRACTION 100 3.296-3.404 0.289 19 0.316 372 X-RAY DIFFRACTION 100 3.404-3.522 0.338 17 0.271 394 X-RAY DIFFRACTION 100 3.522-3.654 0.205 23 0.242 367 X-RAY DIFFRACTION 100 3.654-3.802 0.247 27 0.243 334 X-RAY DIFFRACTION 100 3.802-3.969 0.311 20 0.209 354 X-RAY DIFFRACTION 100 3.969-4.16 0.473 13 0.183 323 X-RAY DIFFRACTION 99.7033 4.16-4.383 0.275 15 0.201 329 X-RAY DIFFRACTION 100 4.383-4.645 0.285 12 0.191 292 X-RAY DIFFRACTION 100 4.645-4.96 0.201 17 0.162 283 X-RAY DIFFRACTION 100 4.96-5.35 0.254 13 0.163 263 X-RAY DIFFRACTION 100 5.35-5.849 0.297 10 0.211 258 X-RAY DIFFRACTION 100 5.849-6.52 0.202 14 0.234 226 X-RAY DIFFRACTION 100 6.52-7.493 0.289 11 0.251 195 X-RAY DIFFRACTION 99.5169 7.493-9.09 0.366 8 0.2 176 X-RAY DIFFRACTION 100 9.09-12.506 0.28 7 0.221 148 X-RAY DIFFRACTION 99.359 12.506-38.18 0.333 4 0.31 97 X-RAY DIFFRACTION 95.283