ソフトウェア 名称 バージョン 分類 Blu-Iceデータ収集 REFMAC5.5.0110精密化 XDSデータ削減 XDSデータスケーリング REFMAC5.5.0110位相決定
精密化 構造決定の手法 : フーリエ合成開始モデル : PDB ENTRY 1O26解像度 : 1.89→38.47 Å / Cor.coef. Fo :Fc : 0.963 / Cor.coef. Fo :Fc free : 0.954 / SU B : 7.007 / SU ML : 0.099 / 交差検証法 : THROUGHOUT / σ(I) : 0 / ESU R : 0.157 / ESU R Free : 0.136 / 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 0.21266 3687 5 % RANDOM Rwork 0.18367 - - - obs 0.18512 69504 99.17 % - all - 69504 - -
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 : 33.883 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.04 Å2 0 Å2 0 Å2 2- - -0.05 Å2 0 Å2 3- - - 0.01 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.89→38.47 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 7231 0 206 162 7599
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 7674 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 5341 X-RAY DIFFRACTION r_angle_refined_deg1.666 1.979 10414 X-RAY DIFFRACTION r_angle_other_deg0.978 3 12839 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.107 5 855 X-RAY DIFFRACTION r_dihedral_angle_2_deg34.688 22.277 382 X-RAY DIFFRACTION r_dihedral_angle_3_deg14.891 15 1307 X-RAY DIFFRACTION r_dihedral_angle_4_deg18.879 15 72 X-RAY DIFFRACTION r_chiral_restr0.109 0.2 1106 X-RAY DIFFRACTION r_gen_planes_refined0.008 0.021 8256 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 1748 X-RAY DIFFRACTION r_nbd_refinedX-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refinedX-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refinedX-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refinedX-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refinedX-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_symmetry_metal_ion_refinedX-RAY DIFFRACTION r_symmetry_metal_ion_otherX-RAY DIFFRACTION r_mcbond_it0.923 1.5 4312 X-RAY DIFFRACTION r_mcbond_other0.286 1.5 1711 X-RAY DIFFRACTION r_mcangle_it1.662 2 7001 X-RAY DIFFRACTION r_scbond_it2.628 3 3362 X-RAY DIFFRACTION r_scangle_it4.217 4.5 3412 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 : 1.89→1.939 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.293 270 - Rwork 0.266 5055 - obs - - 99.35 %
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 1.0022 0.0622 0.5784 1.2566 0.921 4.8254 0.0136 -0.0084 0.0595 0.0552 -0.0295 0.0419 -0.2059 -0.2758 0.016 0.0473 0.0053 -0.0072 0.0217 0.0158 0.0773 28.4095 60.9694 123.0666 2 1.1211 0.5617 0.4499 2.8773 1.6827 3.2421 0.0153 0.0587 -0.04 -0.2699 0.0672 -0.3099 -0.0273 0.1904 -0.0824 0.0412 0.0052 0.0422 0.0471 0.0441 0.1028 44.5652 45.2727 97.4661 3 0.9317 -0.15 -0.9014 1.5727 0.9839 4.2773 0.0163 0.0504 -0.0771 -0.1214 -0.0093 0.0547 0.1012 -0.2411 -0.007 0.0211 -0.0116 -0.0186 0.0164 0.0137 0.114 25.5983 28.2148 106.1904 4 0.9802 -0.626 -0.6533 2.9617 1.9975 3.2421 -0.0408 -0.1348 -0.0305 0.324 0.156 -0.2553 0.1207 0.3048 -0.1152 0.0637 -0.0057 -0.0505 0.0758 0.0461 0.0869 40.9161 40.1816 133.8459
精密化 TLSグループ ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A-1 - 33 2 X-RAY DIFFRACTION 1 A38 - 217 3 X-RAY DIFFRACTION 2 B0 - 31 4 X-RAY DIFFRACTION 2 B37 - 91 5 X-RAY DIFFRACTION 2 B94 - 220 6 X-RAY DIFFRACTION 3 C1 - 32 7 X-RAY DIFFRACTION 3 C36 - 220 8 X-RAY DIFFRACTION 4 D1 - 32 9 X-RAY DIFFRACTION 4 D37 - 218