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 : 1.9→67.42 Å / Cor.coef. Fo :Fc : 0.949 / Cor.coef. Fo :Fc free : 0.926 / SU B : 7.153 / SU ML : 0.098 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.178 / ESU R Free : 0.159 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 0.238 1086 5.1 % RANDOM Rwork 0.196 - - - obs 0.198 20087 94 % - all - 21362 - -
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 : 16.92 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.1 Å2 -0.05 Å2 0 Å2 2- - -0.1 Å2 0 Å2 3- - - 0.15 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.9→67.42 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 2191 0 0 98 2289
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_d0.018 0.022 2253 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 1497 X-RAY DIFFRACTION r_angle_refined_deg1.618 1.953 3066 X-RAY DIFFRACTION r_angle_other_deg0.975 3 3658 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.799 5 273 X-RAY DIFFRACTION r_dihedral_angle_2_deg34.839 24.404 109 X-RAY DIFFRACTION r_dihedral_angle_3_deg13.605 15 376 X-RAY DIFFRACTION r_dihedral_angle_4_deg13.43 15 11 X-RAY DIFFRACTION r_chiral_restr0.099 0.2 342 X-RAY DIFFRACTION r_gen_planes_refined0.008 0.021 2504 X-RAY DIFFRACTION r_gen_planes_other0.002 0.02 458 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_it0.912 1.5 1367 X-RAY DIFFRACTION r_mcbond_other0.294 1.5 543 X-RAY DIFFRACTION r_mcangle_it1.594 2 2236 X-RAY DIFFRACTION r_scbond_it2.656 3 886 X-RAY DIFFRACTION r_scangle_it3.896 4.5 830 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 : 1.9→1.95 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.25 54 - Rwork 0.181 1006 - obs - - 64.79 %
精密化 TLS 手法 : refined / Origin x : 38.068 Å / Origin y : 4.896 Å / Origin z : 16.372 Å11 12 13 21 22 23 31 32 33 T 0.0609 Å2 0.0045 Å2 0.0038 Å2 - 0.068 Å2 0.0414 Å2 - - 0.0285 Å2 L 0.7368 °2 -0.252 °2 -0.0821 °2 - 1.1154 °2 -0.2941 °2 - - 2.0459 °2 S 0.0283 Å ° -0.0027 Å ° 0.018 Å ° 0.0394 Å ° 0.0889 Å ° 0.0705 Å ° -0.0394 Å ° -0.0816 Å ° -0.1172 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 A3 - 50 2 X-RAY DIFFRACTION 1 A51 - 100 3 X-RAY DIFFRACTION 1 A101 - 150 4 X-RAY DIFFRACTION 1 A151 - 200 5 X-RAY DIFFRACTION 1 A201 - 240 6 X-RAY DIFFRACTION 1 A241 - 274