ソフトウェア 名称 バージョン 分類 HKL-2000データ収集 SHELXS位相決定 REFMAC5.5.0102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 : 単波長異常分散 / 解像度 : 1.95→19.93 Å / Cor.coef. Fo :Fc : 0.948 / Cor.coef. Fo :Fc free : 0.92 / SU B : 10.46 / SU ML : 0.133 / 交差検証法 : THROUGHOUT / ESU R : 0.206 / ESU R Free : 0.181 / 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 0.24536 1179 5.1 % RANDOM Rwork 0.19382 - - - obs 0.19643 22090 91.62 % -
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 : MASK原子変位パラメータ Biso mean : 29.454 Å2 Baniso -1 Baniso -2 Baniso -3 1- 2.5 Å2 0 Å2 -0 Å2 2- - -0.89 Å2 0 Å2 3- - - -1.6 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.95→19.93 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2489 0 37 261 2787
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_d0.011 0.022 2652 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 1853 X-RAY DIFFRACTION r_angle_refined_deg1.251 1.976 3571 X-RAY DIFFRACTION r_angle_other_deg0.8 3 4527 X-RAY DIFFRACTION r_dihedral_angle_1_deg2.687 5 320 X-RAY DIFFRACTION r_dihedral_angle_2_deg28.304 25.141 142 X-RAY DIFFRACTION r_dihedral_angle_3_deg9.229 15 507 X-RAY DIFFRACTION r_dihedral_angle_4_deg10.792 15 14 X-RAY DIFFRACTION r_chiral_restr0.085 0.2 384 X-RAY DIFFRACTION r_gen_planes_refined0.004 0.02 2941 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 536 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_it0.972 1.5 1546 X-RAY DIFFRACTION r_mcbond_other0.308 1.5 618 X-RAY DIFFRACTION r_mcangle_it1.701 2 2520 X-RAY DIFFRACTION r_scbond_it3.068 3 1106 X-RAY DIFFRACTION r_scangle_it4.807 4.5 1047 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 : 1.95→2 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.322 60 - Rwork 0.281 1208 - obs - - 70.06 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 6) 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 13.3947 -5.2752 4.6051 7.9514 1.2891 5.9383 -0.166 -0.9407 -0.753 0.4225 0.2469 -0.015 0.4751 0.3049 -0.0809 0.2641 0.0489 0.1068 0.3648 0.2212 0.3515 -25.1239 -16.773 39.5307 2 2.6285 1.7279 -1.1493 3.1962 -0.197 1.8622 0.0417 -0.5 -0.217 0.3706 -0.0307 -0.0883 0.096 0.2615 -0.011 0.1748 0.0755 0.0417 0.2535 0.043 0.1845 -16.4799 -6.4514 31.6794 3 1.4273 0.3835 0.6437 2.1112 0.7837 2.2109 -0.0676 -0.1526 -0.0161 0.0583 -0.0482 0.1468 0.0825 -0.0673 0.1158 0.0694 0.0073 0.0189 0.0338 0.0178 0.0316 -7.8692 -0.5599 15.2506 4 2.9363 -0.789 0.8429 2.8578 -1.1817 2.3053 -0.1156 -0.2471 0.1678 0.1651 0.0373 -0.0058 -0.141 0.106 0.0783 0.0694 -0.0239 0.0114 0.0581 -0.0367 0.0554 16.5176 0.1224 33.6707 5 1.743 -0.1232 0.534 0.6543 0.1858 0.9256 -0.0466 -0.0468 -0.0356 0.0155 0.0297 -0.0337 0.0534 -0.0005 0.0169 0.0913 -0.0212 0.0118 0.0153 0.0034 0.0111 -1.6568 -0.7716 16.1615 6 1.3929 1.8588 -1.1197 5.3516 -4.0425 4.3505 0.0295 -0.0128 -0.0529 -0.1065 0.0055 0.0141 0.1341 0.1139 -0.0351 0.0983 -0.003 -0.0068 0.0326 -0.0269 0.0663 14.6783 -10.7603 31.074
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 - 20 2 X-RAY DIFFRACTION 2 A21 - 91 3 X-RAY DIFFRACTION 3 A92 - 137 4 X-RAY DIFFRACTION 4 A138 - 183 5 X-RAY DIFFRACTION 5 A184 - 263 6 X-RAY DIFFRACTION 6 A264 - 299