ソフトウェア 名称 バージョン 分類 MAR345dtbデータ収集 PHASER位相決定 REFMAC5.2 精密化 DENZOデータ削減 SCALEPACKデータスケーリング
精密化 構造決定の手法 : 分子置換開始モデル : Polyala, single alpha helix of length 23 residues
解像度 : 3.5→15 Å / Cor.coef. Fo :Fc : 0.865 / Cor.coef. Fo :Fc free : 0.851 / SU B : 95.716 / SU ML : 0.687 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / ESU R Free : 0.844 / 立体化学のターゲット値 : MAXIMUM LIKELIHOODRfactor 反射数 %反射 Selection details Rfree 0.31668 154 9.1 % RANDOM Rwork 0.29054 - - - obs 0.29322 1530 91.27 % -
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 : 35.151 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.46 Å2 0 Å2 0 Å2 2- - -2.02 Å2 0 Å2 3- - - 1.56 Å2
精密化ステップ サイクル : LAST / 解像度 : 3.5→15 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 772 0 11 0 783
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_d0.029 0.022 797 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg2.165 2.015 1097 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg3.541 5 96 X-RAY DIFFRACTION r_dihedral_angle_2_deg41.455 22 20 X-RAY DIFFRACTION r_dihedral_angle_3_deg20.118 15 136 X-RAY DIFFRACTION r_dihedral_angle_4_deg14.353 15 4 X-RAY DIFFRACTION r_chiral_restr0.11 0.2 156 X-RAY DIFFRACTION r_gen_planes_refined0.01 0.02 516 X-RAY DIFFRACTION r_gen_planes_otherX-RAY DIFFRACTION r_nbd_refined0.334 0.2 397 X-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refined0.362 0.2 589 X-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refined0.16 0.2 29 X-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refined0.355 0.2 29 X-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refined0.243 0.2 2 X-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_symmetry_metal_ion_refinedX-RAY DIFFRACTION r_symmetry_metal_ion_otherX-RAY DIFFRACTION r_mcbond_it0.396 1.5 510 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it0.432 2 816 X-RAY DIFFRACTION r_scbond_it0.651 3 325 X-RAY DIFFRACTION r_scangle_it1.165 4.5 281 X-RAY DIFFRACTION r_rigid_bond_restrX-RAY DIFFRACTION r_sphericity_freeX-RAY DIFFRACTION r_sphericity_bonded
Refine LS restraints NCS Dom-ID : 1 / Auth asym-ID : A / 数 : 174 / Refine-ID : X-RAY DIFFRACTION
Ens-ID タイプ Rms dev position (Å)Weight position 1 tight positional0.4 0.05 2 tight positional0.35 0.05 3 tight positional0.45 0.05 1 tight thermal0.15 0.5 2 tight thermal0.14 0.5 3 tight thermal0.17 0.5
LS精密化 シェル 解像度 : 3.5→3.586 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.279 9 - Rwork 0.303 74 - obs - - 64.84 %
精密化 TLS 手法 : refined / Origin x : -14.2696 Å / Origin y : 14.8826 Å / Origin z : -0.5157 Å11 12 13 21 22 23 31 32 33 T 0.2588 Å2 0.0273 Å2 0.0044 Å2 - 0.236 Å2 0.0055 Å2 - - 0.1137 Å2 L 5.2007 °2 0.3516 °2 -0.8314 °2 - 6.4697 °2 -0.4312 °2 - - 0.1547 °2 S -0.1308 Å ° -0.4044 Å ° 0.2209 Å ° 0.0673 Å ° 0.1975 Å ° 0.1282 Å ° -0.3913 Å ° 0.3921 Å ° -0.0667 Å °
精密化 TLSグループ ID Refine-ID Refine TLS-ID Auth asym-ID Label asym-ID Auth seq-ID Label seq-ID 1 X-RAY DIFFRACTION 1 AA1 - 25 1 - 25 2 X-RAY DIFFRACTION 1 BB1 - 25 1 - 25 3 X-RAY DIFFRACTION 1 CC1 - 25 1 - 25 4 X-RAY DIFFRACTION 1 DD1 - 25 1 - 25