ソフトウェア 名称 バージョン 分類 REFMAC5.8.0267精密化 HKL-3000データ削減 SCALAデータスケーリング PHASER位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 6X9X解像度 : 1.62→46.14 Å / Cor.coef. Fo :Fc : 0.966 / Cor.coef. Fo :Fc free : 0.951 / SU B : 2.222 / SU ML : 0.074 / 交差検証法 : THROUGHOUT / ESU R : 0.093 / ESU R Free : 0.095 / 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 0.21384 5362 5 % RANDOM Rwork 0.17695 - - - obs 0.17881 102019 98.13 % -
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 : 23.222 Å2 Baniso -1 Baniso -2 Baniso -3 1- 2.84 Å2 -0 Å2 -0.37 Å2 2- - -1.2 Å2 -0 Å2 3- - - -1.41 Å2
精密化ステップ サイクル : 1 / 解像度 : 1.62→46.14 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 6449 0 29 782 7260
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_d0.011 0.013 6704 X-RAY DIFFRACTION r_bond_other_d0.001 0.017 6087 X-RAY DIFFRACTION r_angle_refined_deg1.649 1.641 9145 X-RAY DIFFRACTION r_angle_other_deg1.44 1.569 14091 X-RAY DIFFRACTION r_dihedral_angle_1_deg7.315 5 885 X-RAY DIFFRACTION r_dihedral_angle_2_deg33.106 22.878 271 X-RAY DIFFRACTION r_dihedral_angle_3_deg13.626 15 1038 X-RAY DIFFRACTION r_dihedral_angle_4_deg20.794 15 26 X-RAY DIFFRACTION r_chiral_restr0.074 0.2 906 X-RAY DIFFRACTION r_gen_planes_refined0.009 0.02 7687 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 1501 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_it2.077 2.284 3498 X-RAY DIFFRACTION r_mcbond_other2.075 2.283 3497 X-RAY DIFFRACTION r_mcangle_it2.932 3.419 4376 X-RAY DIFFRACTION r_mcangle_other2.933 3.42 4377 X-RAY DIFFRACTION r_scbond_it3.02 2.523 3206 X-RAY DIFFRACTION r_scbond_other3.021 2.523 3205 X-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_scangle_other4.463 3.665 4763 X-RAY DIFFRACTION r_long_range_B_refined6.071 27.869 7173 X-RAY DIFFRACTION r_long_range_B_other6.071 27.871 7174 X-RAY DIFFRACTION r_rigid_bond_restr