ソフトウェア 名称 バージョン 分類 REFMAC5.8.0257精密化 PDB_EXTRACT3.27 データ抽出 XDSデータ削減 XSCALEデータスケーリング PHASER位相決定
精密化 構造決定の手法 : 分子置換開始モデル : 4WFE解像度 : 2.26→95.45 Å / Cor.coef. Fo :Fc : 0.91 / Cor.coef. Fo :Fc free : 0.898 / SU B : 20.721 / SU ML : 0.231 / SU R Cruickshank DPI : 0.5584 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.558 / ESU R Free : 0.303 / 立体化学のターゲット値 : MAXIMUM LIKELIHOOD詳細 : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDEDRfactor 反射数 %反射 Selection details Rfree 0.2521 2846 4.9 % RANDOM Rwork 0.22 - - - obs 0.2216 54920 60.33 % -
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 max : 204.69 Å2 / Biso mean : 69.498 Å2 / Biso min : 22.74 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.84 Å2 0 Å2 0.4 Å2 2- - 1.45 Å2 0 Å2 3- - - -2.33 Å2
精密化ステップ サイクル : final / 解像度 : 2.26→95.45 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 10402 0 10 248 10660 Biso mean - - 80.21 54.75 - 残基数 - - - - 1351
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.007 0.013 10673 X-RAY DIFFRACTION r_bond_other_d0.001 0.017 9733 X-RAY DIFFRACTION r_angle_refined_deg1.406 1.638 14550 X-RAY DIFFRACTION r_angle_other_deg1.203 1.565 22614 X-RAY DIFFRACTION r_dihedral_angle_1_deg7.403 5 1341 X-RAY DIFFRACTION r_dihedral_angle_2_deg30.852 22.455 448 X-RAY DIFFRACTION r_dihedral_angle_3_deg15.516 15 1695 X-RAY DIFFRACTION r_dihedral_angle_4_deg15.7 15 42 X-RAY DIFFRACTION r_chiral_restr0.057 0.2 1422 X-RAY DIFFRACTION r_gen_planes_refined0.005 0.02 11833 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 2237
LS精密化 シェル 解像度 : 2.264→2.345 Å / Rfactor Rfree error : 0 Rfactor 反射数 %反射 Rfree 0.4434 - - Rwork 0.3276 406 - obs - - 4.26 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 18) 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 2.3973 -0.6323 -2.4827 0.2145 0.5638 4.05 0.2935 0.3351 0.0596 -0.1627 -0.1199 0.0687 -0.3626 0.4214 -0.1735 0.3875 -0.0037 0.0584 0.4577 0.016 0.4194 45.2307 -5.5275 9.586 2 0.5751 -0.3096 1.3403 0.2463 -0.5251 6.7733 0.3386 0.6724 -0.2106 -0.4711 -0.3686 0.1839 1.1339 0.5305 0.03 1.5466 0.0907 -0.0715 1.212 -0.1874 0.7334 50.3543 -20.0323 -21.2043 3 6.7337 0.4732 -1.8502 3.1325 0.5898 6.1902 -0.21 0.3984 -0.8092 -0.5595 0.1994 0.345 0.9522 -0.1796 0.0107 0.6297 0.0632 -0.0182 0.6115 -0.046 0.4521 45.5415 -15.4035 -7.0243 4 2.0574 -0.1065 -2.0182 0.5652 -0.3051 4.0926 0.2456 0.4625 0.0673 -0.3506 -0.1135 0.028 -0.3259 0.3627 -0.1321 0.3146 -0.0182 0.0257 0.434 0.0066 0.3169 48.7242 -9.8747 6.521 5 7.2919 8.3889 4.2241 12.8594 2.1343 5.6749 0.2692 -0.3181 0.1078 0.921 0.495 0.4345 -0.0632 -0.1003 -0.7643 1.1355 0.0716 0.0806 1.3286 -0.0987 1.135 92.0179 -3.2825 -5.4911 6 4.4065 0.5783 -1.0168 5.0631 1.6479 6.8293 0.2714 0.0815 0.9574 -0.1025 -0.0629 -0.7633 -0.8637 0.6123 -0.2086 0.6154 -0.1012 0.0672 0.8035 0.0863 0.4826 65.5551 -2.9347 5.0422 7 3.187 -0.5949 0.1137 2.5928 -0.2609 4.1571 0.0783 0.2867 0.2361 -0.4359 -0.1971 0.0444 -0.4948 -0.2868 0.1188 0.1669 0.0596 -0.0332 0.0643 0.0186 0.1739 14.6201 16.4259 27.2567 8 3.7092 1.9326 4.5148 4.1857 3.6871 6.6485 -0.161 0.5186 0.1698 -0.6598 0.1633 -0.1382 -0.6622 0.8545 -0.0023 0.2483 -0.0929 0.0256 0.218 0.0299 0.3079 13.1884 45.3788 45.6527 9 2.073 1.066 3.2977 3.9837 3.3632 6.9758 -0.2293 0.4169 0.1842 -0.4063 0.1537 -0.1201 -0.7482 0.7586 0.0757 0.2607 -0.0325 0.0743 0.2576 0.081 0.2997 13.8356 46.557 45.9457 10 2.3175 0.1311 -0.0385 4.5252 2.371 4.5782 -0.0086 -0.2044 0.1953 0.0989 -0.1412 0.0729 -0.1191 0.1243 0.1498 0.0114 -0.0133 -0.0142 0.0385 0.0237 0.2335 25.9147 6.9786 45.411 11 1.1625 -1.3446 -1.4157 4.3374 2.3284 1.9008 0.0292 -0.261 0.0432 -0.0551 0.0146 -0.0627 -0.0639 0.2457 -0.0438 0.0553 0.0012 -0.0595 0.0884 -0.0089 0.2627 21.0907 20.0062 49.6877 12 6.5096 -3.4561 0.6218 3.8746 -0.5006 2.3255 0.0821 -0.1153 0.1615 0.1466 0.0197 -0.1383 -0.1109 0.2863 -0.1018 0.0851 -0.0207 -0.0254 0.0414 -0.0113 0.2356 7.3076 36.4732 58.115 13 3.7073 -0.3788 1.0348 4.5042 -1.279 3.0819 0.1656 -0.3349 -0.263 0.1724 -0.1381 -0.1286 0.0962 0.0657 -0.0274 0.0195 -0.0179 -0.0139 0.0428 0.0164 0.2782 30.4472 -35.0221 43.0201 14 7.9899 2.6246 4.0105 3.3113 0.8541 4.9922 0.4155 0.3882 -0.5725 -0.3402 -0.0067 0.0708 0.541 0.0946 -0.4087 0.2481 0.0494 -0.0916 0.0588 0.0589 0.4505 9.9527 -63.076 44.0194 15 12.5318 7.0167 2.8333 5.7767 3.2916 4.6224 0.1479 0.1735 -0.7751 0.053 0.2473 0.0171 0.4589 0.1074 -0.3952 0.4252 0.0271 -0.1748 0.0778 0.0955 0.6416 13.3505 -71.4462 47.2194 16 4.4615 1.7059 0.0067 4.8791 -1.6149 2.3455 0.0113 0.1761 -0.0225 -0.0542 0.0411 0.1551 0.1624 -0.0093 -0.0524 0.0359 0.0019 -0.0138 0.0119 0.0216 0.1606 12.8592 -25.63 31.0134 17 3.1093 1.4994 -0.5361 3.7042 -1.0949 0.9241 -0.0009 -0.1918 -0.3126 -0.0951 0.0709 0.0586 0.1482 -0.1752 -0.07 0.0301 -0.0352 -0.0437 0.0689 0.0176 0.2977 5.7225 -44.044 41.356 18 3.8843 -0.907 1.3666 4.4229 -4.7761 8.2258 -0.0418 -0.5182 -0.2393 0.1009 0.2739 0.2833 0.4789 -0.4637 -0.2322 0.1645 -0.0345 -0.0636 0.111 0.0123 0.367 -2.8781 -55.5458 50.4428
精密化 TLSグループ 大きな表を表示 (5 x 18) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A28 - 148 2 X-RAY DIFFRACTION 2 A149 - 219 3 X-RAY DIFFRACTION 3 A220 - 286 4 X-RAY DIFFRACTION 4 B28 - 175 5 X-RAY DIFFRACTION 5 B176 - 197 6 X-RAY DIFFRACTION 6 B198 - 287 7 X-RAY DIFFRACTION 7 D1 - 105 8 X-RAY DIFFRACTION 8 D106 - 157 9 X-RAY DIFFRACTION 9 D158 - 211 10 X-RAY DIFFRACTION 10 E1 - 80 11 X-RAY DIFFRACTION 11 E81 - 137 12 X-RAY DIFFRACTION 12 E138 - 217 13 X-RAY DIFFRACTION 13 F1 - 105 14 X-RAY DIFFRACTION 14 F106 - 188 15 X-RAY DIFFRACTION 15 F189 - 211 16 X-RAY DIFFRACTION 16 G1 - 80 17 X-RAY DIFFRACTION 17 G81 - 172 18 X-RAY DIFFRACTION 18 G173 - 216