ソフトウェア 名称 バージョン 分類 REFMAC5.8.0158精密化 iMOSFLMデータ削減 SCALAデータスケーリング MOLREP位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 4eyb解像度 : 1.5→53.56 Å / Cor.coef. Fo :Fc : 0.969 / Cor.coef. Fo :Fc free : 0.96 / SU B : 1.015 / SU ML : 0.038 / 交差検証法 : THROUGHOUT / ESU R : 0.065 / ESU R Free : 0.065 / 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 0.16784 3365 5.1 % RANDOM Rwork 0.14632 - - - obs 0.1474 62831 99.98 % -
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 : 14.09 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.2 Å2 0 Å2 0 Å2 2- - -0.31 Å2 0 Å2 3- - - 0.11 Å2
精密化ステップ サイクル : 1 / 解像度 : 1.5→53.56 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3418 0 21 515 3954
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_d0.012 0.019 3592 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 3239 X-RAY DIFFRACTION r_angle_refined_deg1.443 1.938 4886 X-RAY DIFFRACTION r_angle_other_deg0.773 3.001 7498 X-RAY DIFFRACTION r_dihedral_angle_1_deg6.836 5 476 X-RAY DIFFRACTION r_dihedral_angle_2_deg30.573 24.51 153 X-RAY DIFFRACTION r_dihedral_angle_3_deg14.553 15 537 X-RAY DIFFRACTION r_dihedral_angle_4_deg21.398 15 16 X-RAY DIFFRACTION r_chiral_restr0.106 0.2 545 X-RAY DIFFRACTION r_gen_planes_refined0.008 0.021 4089 X-RAY DIFFRACTION r_gen_planes_other0 0.02 716 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_it1.82 1.167 1856 X-RAY DIFFRACTION r_mcbond_other1.792 1.165 1855 X-RAY DIFFRACTION r_mcangle_it2.653 1.745 2321 X-RAY DIFFRACTION r_mcangle_other2.652 1.747 2322 X-RAY DIFFRACTION r_scbond_it2.991 1.456 1736 X-RAY DIFFRACTION r_scbond_other2.99 1.455 1737 X-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_scangle_other4.305 2.044 2557 X-RAY DIFFRACTION r_long_range_B_refined5.521 15.298 4036 X-RAY DIFFRACTION r_long_range_B_other5.484 14.981 3985 X-RAY DIFFRACTION r_rigid_bond_restr