ソフトウェア 名称 : REFMAC / バージョン : 5.5.0102 / 分類 : 精密化精密化 構造決定の手法 : 多重同系置換 / 解像度 : 3.6→44.83 Å / Cor.coef. Fo :Fc : 0.861 / Cor.coef. Fo :Fc free : 0.855 / SU B : 44.419 / SU ML : 0.333 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / ESU R Free : 0.581 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. Judging from the experimental electron density map, there is density between Cys130 and Cys133, indicative of a disulfide bridge, as well as ... 詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. Judging from the experimental electron density map, there is density between Cys130 and Cys133, indicative of a disulfide bridge, as well as density suggesting a covalent bond between the quinone ring of U10 and Cys133. We have not been able to use a refinement program to optimize both bond lengths at the same timeRfactor 反射数 %反射 Selection details Rfree 0.305 855 10 % RANDOM Rwork 0.25114 - - - obs 0.25627 7714 99.05 % -
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 : MASK原子変位パラメータ Biso mean : 55.017 Å2 Baniso -1 Baniso -2 Baniso -3 1- 2.74 Å2 1.37 Å2 0 Å2 2- - 2.74 Å2 0 Å2 3- - - -4.12 Å2
精密化ステップ サイクル : LAST / 解像度 : 3.6→44.83 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1963 0 35 0 1998
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 2051 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.492 1.989 2805 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg7.79 5 256 X-RAY DIFFRACTION r_dihedral_angle_2_deg38.577 22.206 68 X-RAY DIFFRACTION r_dihedral_angle_3_deg22.001 15 299 X-RAY DIFFRACTION r_dihedral_angle_4_deg17.564 15 10 X-RAY DIFFRACTION r_chiral_restr0.106 0.2 324 X-RAY DIFFRACTION r_gen_planes_refined0.01 0.021 1519 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_it0.355 1.5 1283 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it0.692 2 2056 X-RAY DIFFRACTION r_scbond_it0.847 3 768 X-RAY DIFFRACTION r_scangle_it1.443 4.5 749 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 : 3.6→3.696 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.374 67 - Rwork 0.293 558 - obs - - 96.75 %
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 46.078 0.5225 -0.4617 15.2841 21.0366 8.2202 0.0983 -2.958 2.3345 0.4986 -0.7731 0.2998 -0.7482 -1.0585 0.6748 2.2956 -1.3821 0.542 2.042 0.5223 1.0831 18.9848 50.9231 12.4686 2 -1.7365 -1.8275 -1.0054 0.7248 2.4627 12.2379 0.3586 0.1278 0.2419 -0.0183 0.6247 -0.6276 2.1193 1.0228 -0.9833 0.8842 -0.3225 -0.2123 1.4523 -0.4603 0.754 40.8754 60.6022 9.7477 3 11.9642 6.7598 -2.241 1.6312 -0.1647 2.5931 -0.5028 1.2689 -0.6467 -0.6585 0.4053 -0.4276 -0.7538 -0.2962 0.0975 1.4677 0.1181 0.1213 1.016 -0.0426 1.518 50.9767 73.6483 16.0345 4 7.4344 2.439 -1.2328 2.0072 1.0314 10.6069 0.1215 0.2352 -0.4932 0.2365 0.0934 0.0945 1.2643 -1.3395 -0.2149 0.5766 -0.6024 -0.112 0.808 0.1032 0.818 32.801 58.6327 22.6571 5 11.334 3.0755 3.806 5.3462 0.2514 6.076 -0.0515 -0.6414 0.3896 0.3344 0.1206 -0.0264 -0.3433 -0.28 -0.0691 0.4952 -0.0531 -0.088 0.4649 -0.0298 1.1823 58.6703 86.0863 23.6554 6 23.6889 -10.9828 3.9082 4.4377 1.5919 16.4774 -1.6816 -0.2654 1.4188 0.7164 0.0549 -0.3331 0.9752 -0.675 1.6267 0.6581 -0.2099 -0.2752 0.6086 -0.0166 1.495 73.3649 85.0948 29.9074
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 A16 - 20 2 X-RAY DIFFRACTION 2 A21 - 44 3 X-RAY DIFFRACTION 3 A45 - 70 4 X-RAY DIFFRACTION 4 A71 - 177 5 X-RAY DIFFRACTION 5 A178 - 272 6 X-RAY DIFFRACTION 6 A273 - 279