ソフトウェア 名称 バージョン 分類 REFMAC5.8.0253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 : 6X6B解像度 : 1.781→40.67 Å / Cor.coef. Fo :Fc : 0.961 / Cor.coef. Fo :Fc free : 0.941 / SU B : 3.94 / SU ML : 0.116 / 交差検証法 : THROUGHOUT / ESU R : 0.138 / ESU R Free : 0.126 / 詳細 : Hydrogens have been added in their riding positionsRfactor 反射数 %反射 Rfree 0.2216 1164 4.932 % Rwork 0.189 22438 - all 0.191 - - obs - 22438 96.382 %
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 : BABINET MODEL PLUS MASK原子変位パラメータ Biso mean : 28.407 Å2 Baniso -1 Baniso -2 Baniso -3 1- 1.255 Å2 0 Å2 1.149 Å2 2- - -1.654 Å2 0 Å2 3- - - -0.298 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.781→40.67 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2019 0 4 115 2138
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_d0.005 0.013 2108 X-RAY DIFFRACTION r_bond_other_d0.001 0.017 1975 X-RAY DIFFRACTION r_angle_refined_deg1.316 1.646 2870 X-RAY DIFFRACTION r_angle_other_deg1.237 1.567 4563 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.076 5 266 X-RAY DIFFRACTION r_dihedral_angle_2_deg31.513 20.569 123 X-RAY DIFFRACTION r_dihedral_angle_3_deg12.94 15 353 X-RAY DIFFRACTION r_dihedral_angle_4_deg13.549 15 21 X-RAY DIFFRACTION r_chiral_restr0.06 0.2 274 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.02 2391 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 484 X-RAY DIFFRACTION r_nbd_refined0.194 0.2 421 X-RAY DIFFRACTION r_symmetry_nbd_other0.176 0.2 1953 X-RAY DIFFRACTION r_nbtor_refined0.161 0.2 1040 X-RAY DIFFRACTION r_symmetry_nbtor_other0.078 0.2 938 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.164 0.2 106 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_other0.094 0.2 1 X-RAY DIFFRACTION r_symmetry_nbd_refined0.18 0.2 6 X-RAY DIFFRACTION r_nbd_other0.151 0.2 55 X-RAY DIFFRACTION r_symmetry_xyhbond_nbd_refined0.179 0.2 16 X-RAY DIFFRACTION r_mcbond_it1.534 2.794 1030 X-RAY DIFFRACTION r_mcbond_other1.522 2.791 1028 X-RAY DIFFRACTION r_mcangle_it2.307 4.179 1288 X-RAY DIFFRACTION r_mcangle_other2.307 4.182 1289 X-RAY DIFFRACTION r_scbond_it2.25 3.167 1078 X-RAY DIFFRACTION r_scbond_other2.249 3.166 1079 X-RAY DIFFRACTION r_scangle_it3.588 4.619 1575 X-RAY DIFFRACTION r_scangle_other3.586 4.619 1576 X-RAY DIFFRACTION r_lrange_it5.897 33.923 2361 X-RAY DIFFRACTION r_lrange_other5.896 33.926 2362
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 (%)1.781-1.827 0.259 68 0.291 1571 X-RAY DIFFRACTION 91.3601 1.827-1.877 0.279 95 0.286 1621 X-RAY DIFFRACTION 98.1132 1.877-1.932 0.286 84 0.259 1595 X-RAY DIFFRACTION 98.3021 1.932-1.991 0.298 66 0.241 1541 X-RAY DIFFRACTION 97.453 1.991-2.056 0.223 66 0.234 1507 X-RAY DIFFRACTION 97.8234 2.056-2.128 0.245 74 0.21 1463 X-RAY DIFFRACTION 98.0855 2.128-2.208 0.211 75 0.19 1406 X-RAY DIFFRACTION 98.2095 2.208-2.298 0.242 74 0.192 1342 X-RAY DIFFRACTION 97.5879 2.298-2.4 0.224 72 0.187 1259 X-RAY DIFFRACTION 97.2243 2.4-2.517 0.232 61 0.182 1223 X-RAY DIFFRACTION 96.614 2.517-2.653 0.23 51 0.188 1151 X-RAY DIFFRACTION 96.0064 2.653-2.813 0.205 59 0.181 1085 X-RAY DIFFRACTION 95.3333 2.813-3.007 0.246 61 0.178 1003 X-RAY DIFFRACTION 95.5117 3.007-3.247 0.197 54 0.174 963 X-RAY DIFFRACTION 95.853 3.247-3.556 0.241 44 0.169 895 X-RAY DIFFRACTION 96.4066 3.556-3.973 0.182 48 0.163 805 X-RAY DIFFRACTION 96.6025 3.973-4.583 0.197 39 0.142 699 X-RAY DIFFRACTION 94.4942 4.583-5.603 0.17 33 0.162 586 X-RAY DIFFRACTION 93.5045 5.603-7.878 0.227 30 0.204 460 X-RAY DIFFRACTION 92.9791 7.878-40.67 0.268 10 0.212 263 X-RAY DIFFRACTION 90.3974