ソフトウェア 名称 バージョン 分類 HKL-2000データ収集 SCALEPACKデータスケーリング AMoRE位相決定 REFMAC5.1.24精密化 HKL-2000データ削減
精密化 構造決定の手法 : 分子置換 / 解像度 : 1.6→33.9 Å / Cor.coef. Fo :Fc : 0.964 / Cor.coef. Fo :Fc free : 0.951 / SU B : 2.959 / SU ML : 0.099 / 交差検証法 : THROUGHOUT / ESU R : 0.097 / ESU R Free : 0.097 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD / 詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor 反射数 %反射 Selection details Rfree 0.21598 2953 9.1 % RANDOM Rwork 0.18271 - - - obs 0.1858 29432 100 % - all - 29432 - -
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 : 1.4 Å / 溶媒モデル : BABINET MODEL WITH MASK原子変位パラメータ Biso mean : 12.652 Å2 Baniso -1 Baniso -2 Baniso -3 1- -1.7 Å2 0 Å2 -0.12 Å2 2- - -0.45 Å2 0 Å2 3- - - 2.11 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.6→33.9 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1966 0 43 157 2166
拘束条件 大きな表を表示 (5 x 25) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.016 0.021 2051 X-RAY DIFFRACTION r_bond_other_d0.002 0.02 1577 X-RAY DIFFRACTION r_angle_refined_deg1.598 1.951 2787 X-RAY DIFFRACTION r_angle_other_deg0.915 3 3728 X-RAY DIFFRACTION r_dihedral_angle_1_deg4.446 5 236 X-RAY DIFFRACTION r_dihedral_angle_2_degX-RAY DIFFRACTION r_chiral_restr0.139 0.2 260 X-RAY DIFFRACTION r_gen_planes_refined0.012 0.02 2398 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 404 X-RAY DIFFRACTION r_nbd_refined0.235 0.2 508 X-RAY DIFFRACTION r_nbd_other0.24 0.2 1712 X-RAY DIFFRACTION r_nbtor_other0.086 0.2 1014 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.241 0.2 104 X-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_symmetry_vdw_refined0.207 0.2 25 X-RAY DIFFRACTION r_symmetry_vdw_other0.252 0.2 41 X-RAY DIFFRACTION r_symmetry_hbond_refined0.205 0.2 26 X-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_mcbond_it0.841 1.5 1183 X-RAY DIFFRACTION r_mcangle_it1.496 2 1842 X-RAY DIFFRACTION r_scbond_it3.08 3 868 X-RAY DIFFRACTION r_scangle_it4.774 4.5 945 X-RAY DIFFRACTION r_rigid_bond_restrX-RAY DIFFRACTION r_sphericity_freeX-RAY DIFFRACTION r_sphericity_bonded
LS精密化 シェル 解像度 : 1.6→1.686 Å / Total num. of bins used : 10 / Rfactor 反射数 Rfree 0.324 434 Rwork 0.283 4219
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 8) 大きな表を隠す ID L11 (°2 )L12 (°2 )L13 (°2 )L22 (°2 )L23 (°2 )L33 (°2 )S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2 )T12 (Å2 )T13 (Å2 )T22 (Å2 )T23 (Å2 )T33 (Å2 )Origin x (Å)Origin y (Å)Origin z (Å)1 8.3868 2.1609 -0.8952 4.4119 0.348 2.1254 -0.1634 -0.0398 -0.1624 -0.0875 0.0826 -0.2929 0.0524 0.0574 0.0808 0.1198 0.0422 -0.0031 0.1198 -0.0305 0.0379 36.457 -10.8 11.694 2 6.3124 0.6282 -1.4479 2.9555 -0.6633 1.7128 -0.1045 -0.0267 0.4038 0.0935 0.1571 -0.195 -0.0807 0.1124 -0.0525 0.109 -0.0029 -0.0098 0.1186 -0.0282 0.0332 30.41 0.027 14.445 3 7.583 -0.1665 1.1863 2.3172 -2.0377 4.5512 -0.2639 0.2136 0.8767 -0.0619 0.1416 -0.0994 -0.2076 0.0869 0.1223 0.1279 -0.004 -0.0308 0.1096 0.0144 0.1296 20.168 7.814 12.847 4 10.3321 1.302 -0.0939 4.6534 2.3907 16.3332 -0.1419 -0.2769 0.9477 -0.0292 0.0058 0.2511 -0.5267 -0.3658 0.1361 0.1137 0.0383 -0.043 0.1375 0.0309 0.1564 10.586 7.827 13.55 5 9.6906 0.5665 1.5406 4.5233 -0.1619 2.0049 -0.0874 -0.0457 -0.1771 -0.1167 -0.0675 0.4306 -0.0467 -0.0379 0.1549 0.1227 0.0506 0.0102 0.1131 -0.004 0.114 45.685 24.434 11.91 6 5.6797 0.5613 1.5899 4.9253 1.3186 1.5975 -0.0658 0.0336 -0.2738 0.0708 0.0296 0.5881 0.1432 0.011 0.0362 0.1125 0.0192 0.035 0.1264 0.0421 0.1283 51.732 13.597 14.964 7 9.2613 -0.4785 1.6236 3.7375 1.0416 4.7614 0.0779 0.8189 -0.6501 -0.2277 0.0486 0.3225 0.2053 0.0612 -0.1265 0.1373 0.0202 -0.0014 0.1953 -0.0123 0.1097 61.846 5.924 13.169 8 13.3228 -2.4434 4.6469 6.8677 -5.1865 17.3649 0.1055 0.621 -0.1278 -0.1332 -0.0652 0.0099 0.2445 0.1219 -0.0403 0.1002 0.0278 0.0274 0.165 -0.0224 0.0258 71.54 6.016 13.732
精密化 TLSグループ ID Refine-ID Refine TLS-ID Auth asym-ID Label asym-ID Auth seq-ID Label seq-ID 1 X-RAY DIFFRACTION 1 AA7 - 40 7 - 40 2 X-RAY DIFFRACTION 2 AA41 - 74 41 - 74 3 X-RAY DIFFRACTION 3 AA75 - 108 75 - 108 4 X-RAY DIFFRACTION 4 AA109 - 125 109 - 125 5 X-RAY DIFFRACTION 5 BB7 - 40 7 - 40 6 X-RAY DIFFRACTION 6 BB41 - 74 41 - 74 7 X-RAY DIFFRACTION 7 BB75 - 108 75 - 108 8 X-RAY DIFFRACTION 8 BB109 - 125 109 - 125
精密化 *PLUS
% reflection Rfree : 10 % / Rfactor Rfree : 0.215 / Rfactor Rwork : 0.181 溶媒の処理 *PLUS
原子変位パラメータ *PLUS
拘束条件 *PLUS
Refine-ID タイプ Dev ideal X-RAY DIFFRACTION r_bond_d0.016 X-RAY DIFFRACTION r_angle_dX-RAY DIFFRACTION r_angle_deg1.6
LS精密化 シェル *PLUS
最高解像度 : 1.6 Å / 最低解像度 : 1.69 Å / Rfactor Rfree : 0.33 / Rfactor Rwork : 0.28