ソフトウェア 名称 バージョン 分類 REFMAC5.2.0009精密化 MAR345345DTBデータ収集 MOSFLMデータ削減 CCP4(SCALA)データスケーリング AMoRE位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 201K解像度 : 2.7→15 Å / Cor.coef. Fo :Fc : 0.945 / Cor.coef. Fo :Fc free : 0.89 / SU B : 33.786 / SU ML : 0.317 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / ESU R : 1.863 / ESU R Free : 0.431 / 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 0.31377 269 4.6 % RANDOM Rwork 0.24769 - - - obs 0.25067 5545 94.49 % -
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 WITH MASK原子変位パラメータ Biso mean : 20.091 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.73 Å2 0 Å2 0 Å2 2- - -4.41 Å2 0 Å2 3- - - 3.68 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.7→15 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1328 0 1 11 1340
拘束条件 大きな表を表示 (5 x 33) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.018 0.022 1328 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.991 1.995 1786 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg6.86 5 170 X-RAY DIFFRACTION r_dihedral_angle_2_deg34.27 24.8 50 X-RAY DIFFRACTION r_dihedral_angle_3_deg25.689 15 271 X-RAY DIFFRACTION r_dihedral_angle_4_deg19.414 15 11 X-RAY DIFFRACTION r_chiral_restr0.117 0.2 234 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.02 907 X-RAY DIFFRACTION r_gen_planes_otherX-RAY DIFFRACTION r_nbd_refined0.293 0.2 730 X-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refined0.32 0.2 936 X-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refined0.231 0.2 53 X-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refined0.106 0.2 2 X-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refined0.266 0.2 27 X-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refined0.204 0.2 5 X-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_symmetry_metal_ion_refinedX-RAY DIFFRACTION r_symmetry_metal_ion_otherX-RAY DIFFRACTION r_mcbond_it0.701 1.5 902 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it1.257 2 1380 X-RAY DIFFRACTION r_scbond_it2.033 3 481 X-RAY DIFFRACTION r_scangle_it3.64 4.5 406 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 : 2.7→2.768 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.486 11 - Rwork 0.335 385 - obs - - 94.96 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 4) 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 3.194 -8.4567 -0.3657 39.8222 6.7769 3.403 -0.2082 -0.2913 -0.1426 0.7524 0.4128 -0.2181 0.1172 0.2369 -0.2045 0.0538 -0.0354 -0.0562 0.2625 -0.027 0.0576 39.015 126.532 29.949 2 3.3818 8.5746 2.1395 70.2727 14.2989 4.3135 -0.1604 0.1836 -0.0419 -0.5455 0.378 -0.394 0.0117 0.2227 -0.2175 0.0672 0.0359 -0.0954 0.1855 0.0013 -0.0706 41.146 125.564 21.438 3 3.637 5.8179 -0.0292 28.5205 -4.32 2.2097 -0.0222 0.3527 -0.4012 -0.2823 0.4219 -0.2896 0.209 -0.2123 -0.3997 0.1379 0.0034 -0.074 0.2866 -0.1222 0.0486 32.629 126.481 19.764 4 3.9178 -6.5867 2.3088 43.2512 -9.6404 3.8934 -0.3398 -0.2835 -0.2201 0.7731 0.4897 0.4449 0.0849 -0.2914 -0.1499 0.0215 -0.0554 0.0083 0.197 -0.0819 -0.003 30.512 125.65 28.332
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 AA95 - 138 1 - 44 2 X-RAY DIFFRACTION 2 BB95 - 137 1 - 43 3 X-RAY DIFFRACTION 3 CC95 - 138 1 - 44 4 X-RAY DIFFRACTION 4 DD95 - 137 1 - 43