ソフトウェア 名称 バージョン 分類 SERGUIデータ収集 PHENIXモデル構築 REFMAC5.2.0019精密化 HKL-2000データ削減 HKL-2000データスケーリング PHENIX位相決定
精密化 構造決定の手法 : 多波長異常分散 / 解像度 : 2.09→36.76 Å / Cor.coef. Fo :Fc : 0.947 / Cor.coef. Fo :Fc free : 0.931 / SU B : 10.502 / SU ML : 0.142 / 交差検証法 : THROUGHOUT / ESU R : 0.235 / ESU R Free : 0.192 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 0.2468 2000 4.6 % RANDOM Rwork 0.20607 - - - obs 0.20792 41037 100 % -
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 : 1.4 Å / 溶媒モデル : BABINET MODEL WITH MASK原子変位パラメータ Biso mean : 53.737 Å2 Baniso -1 Baniso -2 Baniso -3 1- 2.33 Å2 0 Å2 1.62 Å2 2- - 0.47 Å2 0 Å2 3- - - -2.45 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.09→36.76 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 5267 0 0 211 5478
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_d0.011 0.022 5390 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.227 1.953 7289 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg5.354 5 670 X-RAY DIFFRACTION r_dihedral_angle_2_deg34.745 24.647 269 X-RAY DIFFRACTION r_dihedral_angle_3_deg15.297 15 935 X-RAY DIFFRACTION r_dihedral_angle_4_deg17.504 15 35 X-RAY DIFFRACTION r_chiral_restr0.085 0.2 809 X-RAY DIFFRACTION r_gen_planes_refined0.005 0.02 4117 X-RAY DIFFRACTION r_gen_planes_otherX-RAY DIFFRACTION r_nbd_refined0.198 0.2 2359 X-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refined0.305 0.2 3801 X-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refined0.13 0.2 289 X-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refined0.204 0.2 62 X-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refined0.196 0.2 6 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_it1.853 3 3401 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it2.927 5 5374 X-RAY DIFFRACTION r_scbond_it5.481 8 2199 X-RAY DIFFRACTION r_scangle_it8.058 12 1915 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 : 2.09→2.146 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.308 121 - Rwork 0.246 2491 - obs - - 100 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 4) 大きな表を隠す ID L11 (°2 )L12 (°2 )L13 (°2 )L22 (°2 )L23 (°2 )L33 (°2 )S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2 )T12 (Å2 )T13 (Å2 )T22 (Å2 )T23 (Å2 )T33 (Å2 )Origin x (Å)Origin y (Å)Origin z (Å)1 2.4788 0.0344 -0.5039 1.7402 -1.7683 6.9199 0.0069 0.6716 -0.2354 -0.1731 0.0522 -0.0255 -0.0413 0.0354 -0.0591 -0.0977 -0.0374 -0.0223 0.0638 -0.0562 -0.109 23.261 54.661 -37.9 2 1.6485 0.5816 0.3553 2.1119 0.074 0.7109 0.1109 -0.0835 -0.0275 0.2008 -0.0624 0.0703 -0.0168 0.0065 -0.0485 -0.163 0.0425 -0.0013 -0.2146 0.0018 -0.1698 5.568 43.436 -8.171 3 2.6889 -0.0818 -2.2016 1.9862 2.893 11.6814 0.0144 -0.8284 -0.0325 0.207 -0.2384 0.1647 0.0682 -0.2059 0.2241 -0.1012 -0.0604 -0.0109 0.2044 -0.0317 -0.168 32.198 55.951 -74.322 4 2.0085 -0.9776 -0.1528 2.7162 1.1334 1.7714 0.0187 -0.0328 -0.1127 -0.0662 0.0757 -0.1107 0.1165 -0.0137 -0.0945 -0.1733 -0.0399 0.0095 -0.2279 0.0039 -0.1598 49.94 45.61 -101.536
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 A38 - 171 2 X-RAY DIFFRACTION 2 A192 - 356 3 X-RAY DIFFRACTION 3 B38 - 171 4 X-RAY DIFFRACTION 4 B192 - 356