ソフトウェア 名称 バージョン 分類 REFMAC5.8.0222精密化 SCALEPACKデータスケーリング HKL-2000データ削減 MOLREP位相決定
精密化 構造決定の手法 : 分子置換 / 解像度 : 1.5→27.31 Å / Cor.coef. Fo :Fc : 0.973 / Cor.coef. Fo :Fc free : 0.948 / SU B : 4.475 / SU ML : 0.068 / 交差検証法 : THROUGHOUT / ESU R : 0.077 / ESU R Free : 0.076 / 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 0.21927 1194 3 % RANDOM Rwork 0.16089 - - - obs 0.16253 38480 98.66 % -
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 : 31.27 Å2 Baniso -1 Baniso -2 Baniso -3 1- -3.04 Å2 -0 Å2 -0 Å2 2- - -1.52 Å2 0 Å2 3- - - 4.56 Å2
精密化ステップ サイクル : 1 / 解像度 : 1.5→27.31 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1825 0 39 122 1986
拘束条件 大きな表を表示 (5 x 38) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.017 0.014 1929 X-RAY DIFFRACTION r_bond_other_d0.001 0.017 1731 X-RAY DIFFRACTION r_angle_refined_deg1.937 1.699 2591 X-RAY DIFFRACTION r_angle_other_deg1.043 1.681 4070 X-RAY DIFFRACTION r_dihedral_angle_1_deg7.56 5 235 X-RAY DIFFRACTION r_dihedral_angle_2_deg33.408 22.872 94 X-RAY DIFFRACTION r_dihedral_angle_3_deg12.88 15 330 X-RAY DIFFRACTION r_dihedral_angle_4_deg16.017 15 9 X-RAY DIFFRACTION r_chiral_restr0.102 0.2 241 X-RAY DIFFRACTION r_gen_planes_refined0.011 0.02 2117 X-RAY DIFFRACTION r_gen_planes_other0.005 0.02 356 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_it3.414 2.835 925 X-RAY DIFFRACTION r_mcbond_other3.377 2.829 924 X-RAY DIFFRACTION r_mcangle_it3.677 4.249 1151 X-RAY DIFFRACTION r_mcangle_other3.677 4.254 1152 X-RAY DIFFRACTION r_scbond_it5.512 3.35 1004 X-RAY DIFFRACTION r_scbond_other5.522 3.349 998 X-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_scangle_other5.746 4.81 1431 X-RAY DIFFRACTION r_long_range_B_refined4.927 33.759 1988 X-RAY DIFFRACTION r_long_range_B_other4.844 33.422 1963 X-RAY DIFFRACTION r_rigid_bond_restr