ソフトウェア 名称 バージョン 分類 SBC-Collectデータ収集 HKL-3000位相決定 REFMAC5.5.0054精密化 HKL-3000データ削減 HKL-3000データスケーリング
精密化 構造決定の手法 : 多波長異常分散 / 解像度 : 2.1→53.15 Å / Cor.coef. Fo :Fc : 0.957 / Cor.coef. Fo :Fc free : 0.952 / SU B : 9.83 / SU ML : 0.117 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / σ(I) : 1.93 / ESU R : 0.205 / ESU R Free : 0.167 立体化学のターゲット値 : MAXIMUM LIKELIHOOD WITH PHASES詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor 反射数 %反射 Selection details Rfree 0.21783 580 4.8 % RANDOM Rwork 0.18696 - - - obs 0.18849 11532 99.85 % - all - 11594 - -
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 : 26.189 Å2 Baniso -1 Baniso -2 Baniso -3 1- 1.09 Å2 0 Å2 0 Å2 2- - 1.09 Å2 0 Å2 3- - - -2.18 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.1→53.15 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1408 0 0 73 1481
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_d0.021 0.022 1447 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 1007 X-RAY DIFFRACTION r_angle_refined_deg1.8 1.949 1959 X-RAY DIFFRACTION r_angle_other_deg1.006 3.002 2455 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.757 5 171 X-RAY DIFFRACTION r_dihedral_angle_2_deg36.745 24.789 71 X-RAY DIFFRACTION r_dihedral_angle_3_deg17.161 15 260 X-RAY DIFFRACTION r_dihedral_angle_4_deg14.725 15 7 X-RAY DIFFRACTION r_chiral_restr0.127 0.2 204 X-RAY DIFFRACTION r_gen_planes_refined0.009 0.021 1584 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 282 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_it0.906 1.5 861 X-RAY DIFFRACTION r_mcbond_other0.24 1.5 340 X-RAY DIFFRACTION r_mcangle_it1.806 2 1401 X-RAY DIFFRACTION r_scbond_it3.093 3 586 X-RAY DIFFRACTION r_scangle_it5.151 4.5 558 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 : 2.1→2.154 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.25 39 - Rwork 0.201 828 - obs - - 100 %
精密化 TLS 手法 : refined / Origin x : 20.265 Å / Origin y : 12.139 Å / Origin z : 27.166 Å11 12 13 21 22 23 31 32 33 T 0.0862 Å2 -0.0119 Å2 -0.0202 Å2 - 0.0336 Å2 0.0002 Å2 - - 0.0103 Å2 L 0.8604 °2 -0.3683 °2 -0.2571 °2 - 1.3088 °2 0.6897 °2 - - 2.8819 °2 S -0.0221 Å ° -0.0201 Å ° 0.0063 Å ° -0.153 Å ° -0.0307 Å ° 0.0705 Å ° -0.2354 Å ° -0.022 Å ° 0.0528 Å °
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 A0 - 30 2 X-RAY DIFFRACTION 1 A31 - 60 3 X-RAY DIFFRACTION 1 A61 - 90 4 X-RAY DIFFRACTION 1 A91 - 120 5 X-RAY DIFFRACTION 1 A121 - 150 6 X-RAY DIFFRACTION 1 A151 - 171