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 : 2.1→41.416 Å / Cor.coef. Fo :Fc : 0.958 / Cor.coef. Fo :Fc free : 0.909 / SU B : 4.933 / SU ML : 0.134 / 交差検証法 : THROUGHOUT / ESU R : 0.25 / ESU R Free : 0.229 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.2818 291 5.248 % Rwork 0.1991 5254 - all 0.203 - - obs - 5545 99.659 %
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 : 23.632 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.004 Å2 -0.002 Å2 -0 Å2 2- - -0.004 Å2 0 Å2 3- - - 0.011 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.1→41.416 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 0 424 283 54 761
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_d0.038 0.018 788 X-RAY DIFFRACTION r_bond_other_d0.025 0.023 354 X-RAY DIFFRACTION r_angle_refined_deg2.706 2.288 1200 X-RAY DIFFRACTION r_angle_other_deg3.49 2.486 832 X-RAY DIFFRACTION r_chiral_restr0.194 0.2 154 X-RAY DIFFRACTION r_chiral_restr_other1.604 0.2 22 X-RAY DIFFRACTION r_gen_planes_refined0.012 0.021 418 X-RAY DIFFRACTION r_gen_planes_other0.001 0.023 136 X-RAY DIFFRACTION r_nbd_refined0.142 0.2 106 X-RAY DIFFRACTION r_symmetry_nbd_other0.246 0.2 469 X-RAY DIFFRACTION r_nbtor_refined0.242 0.2 323 X-RAY DIFFRACTION r_symmetry_nbtor_other0.26 0.2 190 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.205 0.2 44 X-RAY DIFFRACTION r_metal_ion_refined0.068 0.2 4 X-RAY DIFFRACTION r_symmetry_nbd_refined0.191 0.2 22 X-RAY DIFFRACTION r_nbd_other0.21 0.2 38 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.136 0.2 14 X-RAY DIFFRACTION r_scbond_it2.14 2.46 787 X-RAY DIFFRACTION r_scbond_other2.139 2.469 788 X-RAY DIFFRACTION r_scangle_it3.041 3.676 1200 X-RAY DIFFRACTION r_scangle_other3.039 3.684 1201 X-RAY DIFFRACTION r_lrange_it5.8 23.485 1123 X-RAY DIFFRACTION r_lrange_other5.773 23.366 1108
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 (%)2.1-2.15 0.303 21 0.213 371 X-RAY DIFFRACTION 97.5124 2.15-2.209 0.315 23 0.206 356 X-RAY DIFFRACTION 100 2.209-2.273 0.304 15 0.199 378 X-RAY DIFFRACTION 100 2.273-2.343 0.257 21 0.206 332 X-RAY DIFFRACTION 99.7175 2.343-2.42 0.261 17 0.193 348 X-RAY DIFFRACTION 100 2.42-2.505 0.313 18 0.218 332 X-RAY DIFFRACTION 100 2.505-2.599 0.36 8 0.23 319 X-RAY DIFFRACTION 100 2.599-2.705 0.473 10 0.252 323 X-RAY DIFFRACTION 100 2.705-2.825 0.415 16 0.3 292 X-RAY DIFFRACTION 100 2.825-2.963 0.332 19 0.256 272 X-RAY DIFFRACTION 100 2.963-3.123 0.332 27 0.19 266 X-RAY DIFFRACTION 99.6599 3.123-3.312 0.238 24 0.197 247 X-RAY DIFFRACTION 99.6324 3.312-3.541 0.154 13 0.19 242 X-RAY DIFFRACTION 99.6094 3.541-3.824 0.268 13 0.149 226 X-RAY DIFFRACTION 99.5833 3.824-4.188 0.299 9 0.151 217 X-RAY DIFFRACTION 100 4.188-4.681 0.298 15 0.141 197 X-RAY DIFFRACTION 100 4.681-5.402 0.148 10 0.191 174 X-RAY DIFFRACTION 100 5.402-6.609 0.186 4 0.193 154 X-RAY DIFFRACTION 100 6.609-9.317 0.678 3 0.239 132 X-RAY DIFFRACTION 100 9.317-41.416 0.328 5 0.187 76 X-RAY DIFFRACTION 95.2941