ソフトウェア 名称 バージョン 分類 HKL-2000データ収集 MOLREP位相決定 REFMAC5.5.0109精密化 HKL-2000データ削減 HKL-2000データスケーリング
精密化 構造決定の手法 : 分子置換開始モデル : 4F5T解像度 : 2.04→50 Å / Cor.coef. Fo :Fc : 0.958 / Cor.coef. Fo :Fc free : 0.936 / SU B : 11.617 / SU ML : 0.141 / 交差検証法 : THROUGHOUT / ESU R : 0.22 / ESU R Free : 0.184 / 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 0.24294 1211 3.1 % RANDOM Rwork 0.19612 - - - obs 0.19756 37399 99.84 % - all - 38668 - -
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 : 41.582 Å2 Baniso -1 Baniso -2 Baniso -3 1- 1.99 Å2 0.99 Å2 0 Å2 2- - 1.99 Å2 0 Å2 3- - - -2.98 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.04→50 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4609 0 59 345 5013
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_d0.021 0.022 4833 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.966 1.991 6538 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg6.225 5 599 X-RAY DIFFRACTION r_dihedral_angle_2_deg34.897 25 222 X-RAY DIFFRACTION r_dihedral_angle_3_deg16.735 15 879 X-RAY DIFFRACTION r_dihedral_angle_4_deg22.427 15 22 X-RAY DIFFRACTION r_chiral_restr0.11 0.2 711 X-RAY DIFFRACTION r_gen_planes_refined0.009 0.021 3664 X-RAY DIFFRACTION r_gen_planes_otherX-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_it0.825 1.5 2954 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it1.445 2 4767 X-RAY DIFFRACTION r_scbond_it2.557 3 1879 X-RAY DIFFRACTION r_scangle_it3.946 4.5 1762 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 : 2.04→2.093 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.366 87 - Rwork 0.33 2732 - obs - - 98.84 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 13) 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 1.7128 0.4847 0.0558 2.8261 0.7532 1.2141 0.1136 0.1162 0.081 0.1231 0.023 0.2861 0.0048 -0.2314 -0.1365 0.1882 0.0868 -0.0288 0.1181 0.0112 0.1958 -15.0501 53.9179 68.1691 2 1.9471 0.0291 -0.649 4.9162 -0.4839 0.5932 0.1185 0.3562 0.2362 -0.6181 -0.1101 -0.1338 -0.1107 -0.0467 -0.0084 0.3284 0.117 -0.0348 0.2082 0.001 0.1821 0.114 54.2591 54.8582 3 1.2332 0.2424 -0.0364 4.2911 -1.7726 0.9861 0.1829 0.2597 0.1303 -0.2551 -0.2971 -0.4159 -0.1858 0.2576 0.1143 0.4742 -0.01 0.0725 0.2358 0.0131 0.2599 8.5286 53.9867 60.8865 4 1.5765 -1.2426 -0.0989 3.1783 1.2593 2.2516 -0.108 -0.0887 -0.032 0.1908 -0.0162 0.3525 -0.0443 -0.0288 0.1242 0.0756 0.0101 0.0115 0.0439 -0.0379 0.0729 3.3589 42.4483 80.4591 5 3.5863 -1.7671 0.3588 3.1675 0.0656 3.0128 0.1066 -0.0764 0.2755 -0.0815 -0.0372 -0.2432 -0.47 0.184 -0.0694 0.2105 -0.0474 0.0181 0.0436 -0.059 0.1365 9.4661 54.915 80.3783 6 1.4341 1.4987 0.4872 7.9697 -0.5669 2.7238 -0.0423 -0.2488 -0.1795 0.7194 -0.0489 0.0481 0.0834 0.0718 0.0911 0.1969 0.0649 0.0304 0.2384 -0.0258 0.1438 13.3956 32.4829 92.9386 7 2.6709 1.3491 0.0306 2.13 -2.2052 7.2534 0.083 -0.2131 -0.3032 0.1096 0.0243 0.1636 0.5016 -0.3162 -0.1073 0.1658 0.046 0.0428 0.1244 -0.0134 0.1868 12.226 25.5794 85.6224 8 2.3121 2.7094 -5.2683 3.6303 -8.7229 26.4313 -0.2011 -0.1182 -0.3995 -0.1782 -0.2499 -0.3729 0.2845 0.774 0.451 0.195 0.1472 0.0691 0.2231 0.0336 0.3422 21.1338 26.365 74.2207 9 6.4997 0.6246 -0.859 1.8114 0.5339 2.118 -0.1158 0.0825 0.0046 -0.0641 0.0816 -0.005 0.0867 0.2842 0.0343 0.0515 0.0491 0.0053 0.0982 -0.0138 0.0285 13.1252 28.2978 54.6325 10 2.0914 0.2555 1.3715 1.1062 1.1577 3.5255 0.0247 0.0493 0.0349 -0.0411 -0.0153 -0.0679 -0.1315 0.2329 -0.0094 0.0635 0.0104 0.0091 0.054 -0.0226 0.0785 10.5684 35.2334 62.3075 11 2.6603 1.1551 0.4483 5.802 1.5988 5.13 -0.1421 -0.0065 -0.2239 0.2419 0.1113 0.1682 0.7509 0.0592 0.0307 0.1433 0.0398 0.0389 0.0757 -0.0069 0.1068 5.2114 22.3397 64.3905 12 2.7969 1.1241 -0.1531 3.3264 -2.6126 4.8181 -0.0023 0.3455 0.0666 0.1578 0.0237 0.0884 0.0219 -0.0809 -0.0214 0.0789 0.0661 0.0133 0.1932 -0.0287 0.0936 9.4248 30.5077 42.2878 13 1.5977 0.0287 0.8246 2.8404 -1.4545 3.3265 0.0628 0.3896 0.0721 -0.0502 -0.0841 -0.0285 0.0798 0.4018 0.0213 0.0402 0.0783 0.0232 0.262 -0.0205 0.1034 17.1041 28.3707 36.691
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 A1 - 106 2 X-RAY DIFFRACTION 2 A107 - 147 3 X-RAY DIFFRACTION 3 A148 - 198 4 X-RAY DIFFRACTION 4 A199 - 250 5 X-RAY DIFFRACTION 5 A251 - 295 6 X-RAY DIFFRACTION 6 A296 - 336 7 X-RAY DIFFRACTION 7 A337 - 366 8 X-RAY DIFFRACTION 8 A367 - 398 9 X-RAY DIFFRACTION 9 A399 - 417 10 X-RAY DIFFRACTION 10 A418 - 468 11 X-RAY DIFFRACTION 11 A469 - 497 12 X-RAY DIFFRACTION 12 A498 - 537 13 X-RAY DIFFRACTION 13 A538 - 583