ソフトウェア 名称 バージョン 分類 REFMAC5.8.0415精密化 XSCALEデータスケーリング autoPXデータ削減 PHASER位相決定
精密化 構造決定の手法 : 分子置換 / 解像度 : 2.43→44.2 Å / Cor.coef. Fo :Fc : 0.934 / Cor.coef. Fo :Fc free : 0.897 / SU B : 7.777 / SU ML : 0.182 / 交差検証法 : THROUGHOUT / ESU R : 0.298 / ESU R Free : 0.262 / 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 0.30108 780 5.1 % RANDOM Rwork 0.24315 - - - obs 0.24612 14445 99.65 % -
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 : 70.211 Å2 Baniso -1 Baniso -2 Baniso -3 1- -3.12 Å2 0 Å2 0 Å2 2- - -3.12 Å2 0 Å2 3- - - 6.25 Å2
精密化ステップ サイクル : 1 / 解像度 : 2.43→44.2 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1734 0 0 52 1786
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_d0.006 0.012 1761 X-RAY DIFFRACTION r_bond_other_d0.001 0.016 1749 X-RAY DIFFRACTION r_angle_refined_deg1.277 1.658 2396 X-RAY DIFFRACTION r_angle_other_deg0.427 1.579 4009 X-RAY DIFFRACTION r_dihedral_angle_1_deg5 5 223 X-RAY DIFFRACTION r_dihedral_angle_2_deg18.929 5 12 X-RAY DIFFRACTION r_dihedral_angle_3_deg18.092 10 308 X-RAY DIFFRACTION r_dihedral_angle_4_degX-RAY DIFFRACTION r_chiral_restr0.055 0.2 290 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.02 2074 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 386 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_it6.336 6.812 895 X-RAY DIFFRACTION r_mcbond_other6.276 6.814 895 X-RAY DIFFRACTION r_mcangle_it8.472 12.236 1117 X-RAY DIFFRACTION r_mcangle_other8.468 12.246 1118 X-RAY DIFFRACTION r_scbond_it6.941 7.588 866 X-RAY DIFFRACTION r_scbond_other6.937 7.597 867 X-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_scangle_other10.292 13.583 1280 X-RAY DIFFRACTION r_long_range_B_refined12.382 62.35 2097 X-RAY DIFFRACTION r_long_range_B_other12.393 62.23 2091 X-RAY DIFFRACTION r_rigid_bond_restr