ソフトウェア 名称 バージョン 分類 NB DENZOデータ削減 Show SCALEPACKデータスケーリング Show REFMAC精密化 Show PDB_EXTRACT3.004 データ抽出 Show HKL-2000データ収集 HKL-2000データ削減 HKL-2000データスケーリング PHASER位相決定
精密化 解像度 : 1.94→45.13 Å / Cor.coef. Fo :Fc : 0.959 / Cor.coef. Fo :Fc free : 0.933 / SU B : 8.683 / SU ML : 0.124 / TLS residual ADP flag : LIKELY RESIDUAL / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.163 / ESU R Free : 0.161 / 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 0.268 474 4.8 % RANDOM Rwork 0.215 - - - all 0.217 9981 - - obs 0.217 9886 99.81 % -
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 : MASK原子変位パラメータ Biso mean : 46.088 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.45 Å2 -0.22 Å2 0 Å2 2- - -0.45 Å2 0 Å2 3- - - 0.67 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.94→45.13 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 825 0 0 31 856
拘束条件 大きな表を表示 (5 x 24) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.023 0.022 860 X-RAY DIFFRACTION r_bond_other_d0.003 0.02 586 X-RAY DIFFRACTION r_angle_refined_deg2.108 1.998 1169 X-RAY DIFFRACTION r_angle_other_deg1.153 3 1454 X-RAY DIFFRACTION r_dihedral_angle_1_deg14.195 5 108 X-RAY DIFFRACTION r_dihedral_angle_2_deg40.892 24.706 34 X-RAY DIFFRACTION r_dihedral_angle_3_deg19.636 15 165 X-RAY DIFFRACTION r_dihedral_angle_4_deg29.276 15 4 X-RAY DIFFRACTION r_chiral_restr0.158 0.2 142 X-RAY DIFFRACTION r_gen_planes_refined0.009 0.02 923 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 153 X-RAY DIFFRACTION r_nbd_refined0.245 0.2 157 X-RAY DIFFRACTION r_nbd_other0.197 0.2 567 X-RAY DIFFRACTION r_nbtor_refined0.185 0.2 401 X-RAY DIFFRACTION r_nbtor_other0.098 0.2 512 X-RAY DIFFRACTION r_xyhbond_nbd_refined0.222 0.2 30 X-RAY DIFFRACTION r_symmetry_vdw_refined0.111 0.2 4 X-RAY DIFFRACTION r_symmetry_vdw_other0.21 0.2 17 X-RAY DIFFRACTION r_symmetry_hbond_refined0.256 0.2 4 X-RAY DIFFRACTION r_mcbond_it1.628 1.5 724 X-RAY DIFFRACTION r_mcbond_other0.355 1.5 209 X-RAY DIFFRACTION r_mcangle_it2.006 2 871 X-RAY DIFFRACTION r_scbond_it2.743 3 395 X-RAY DIFFRACTION r_scangle_it3.62 4.5 296
LS精密化 シェル 解像度 : 1.94→1.992 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.268 31 - Rwork 0.245 672 - all - 703 - obs - - 98.87 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 8) 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 10.9659 0.2962 1.1568 35.7439 -9.7807 2.8161 0.0371 -0.1699 -0.4277 -0.4231 -0.2989 -0.8408 -0.1534 -0.3642 0.2618 0 0.0622 0.063 0.1913 -0.0671 0.046 5.0699 21.9896 2.8098 2 24.5239 -3.0918 -5.7793 6.8721 -2.9502 5.4403 1.2883 -0.2581 -0.6644 0.4399 -1.1958 -1.599 1.7724 0.1107 -0.0926 0.1057 0.3267 -0.0633 -0.4134 0.0226 -0.1878 -3.6316 9.4042 4.7501 3 7.9332 0.3001 7.8715 3.8627 4.2123 25.5399 -0.0143 0.3974 -0.298 0.1417 0.1522 0.0074 0.2511 0.2709 -0.1379 -0.2799 0.022 -0.0132 -0.1795 -0.1162 -0.2076 -9.5225 16.1126 -0.7592 4 1.708 1.0305 0.6167 8.0212 6.2793 13.9048 0.0243 0.2478 -0.2201 0.3537 0.1865 -0.1052 0.1525 0.8402 -0.2108 -0.3064 0.0641 -0.034 -0.0719 -0.1329 -0.1642 -3.602 18.7577 2.8405 5 8.5489 -0.8913 -0.7667 14.0144 -8.2641 27.2298 0.2111 0.4882 -0.8243 1.1478 0.3856 -0.2185 2.7616 -0.0222 -0.5967 0.0016 0.1094 -0.0998 -0.4614 -0.191 -0.1955 -9.3421 6.0365 -1.5478 6 7.1534 2.193 1.3957 7.3302 -0.6376 4.4896 -0.065 1.3052 0.1797 -0.1395 0.3227 0.3893 0.1126 0.2422 -0.2577 -0.3086 0.0284 -0.0116 -0.0505 -0.1361 -0.2969 -10.2444 20.7467 -5.7045 7 9.9725 1.3977 0.3083 3.0656 2.9349 9.4648 -0.1565 0.168 0.3113 -0.0698 -0.0503 0.3908 -0.6889 -0.1287 0.2067 -0.2886 0.0108 -0.01 -0.1865 -0.1083 -0.2037 -9.0012 26.904 2.6358 8 18.7794 4.8554 0.9625 30.0172 5.7946 24.6841 -0.2185 -1.5865 -0.7366 2.5559 0.3039 1.7679 2.0354 -0.9039 -0.0854 -0.0446 -0.0579 0.2196 -0.0208 -0.1439 -0.0711 -19.1188 17.9458 9.0389
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 A239 - 248 2 X-RAY DIFFRACTION 2 A249 - 257 3 X-RAY DIFFRACTION 3 A258 - 262 4 X-RAY DIFFRACTION 3 B264 - 273 5 X-RAY DIFFRACTION 4 B274 - 288 6 X-RAY DIFFRACTION 5 B289 - 303 7 X-RAY DIFFRACTION 6 B304 - 321 8 X-RAY DIFFRACTION 7 B322 - 337 9 X-RAY DIFFRACTION 8 B338 - 343