ソフトウェア 名称 バージョン 分類 NB XSCALEデータスケーリング Show SHARP位相決定 Show SOLOMON位相決定 Show REFMAC精密化 Show PDB_EXTRACT3.11 データ抽出 Show SERGUIデータ収集 XDSデータ削減
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 1.48→47.54 Å / Cor.coef. Fo :Fc : 0.968 / Cor.coef. Fo :Fc free : 0.957 / WRfactor Rfree : 0.1765 / WRfactor Rwork : 0.155 / Occupancy max : 1 / Occupancy min : 0.2 / FOM work R set : 0.9095 / SU B : 1.996 / SU ML : 0.041 / SU R Cruickshank DPI : 0.0671 / SU Rfree : 0.0664 / 交差検証法 : THROUGHOUT / σ(F) : 0 / ESU R : 0.067 / ESU R Free : 0.066 / 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 0.1765 907 5.1 % RANDOM Rwork 0.155 - - - all 0.1561 17954 - - obs 0.1561 17689 98.5 % -
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 : BABINET MODEL WITH MASK原子変位パラメータ Biso max : 50.64 Å2 / Biso mean : 17.1693 Å2 / Biso min : 7.28 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.4 Å2 0 Å2 0 Å2 2- - 0.59 Å2 0 Å2 3- - - -0.19 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.48→47.54 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 830 0 15 169 1014
拘束条件 Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.013 0.019 870 X-RAY DIFFRACTION r_bond_other_d0.003 0.02 592 X-RAY DIFFRACTION r_angle_refined_deg1.529 1.992 1174 X-RAY DIFFRACTION r_angle_other_deg0.883 3.003 1457 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.216 5 116 X-RAY DIFFRACTION r_dihedral_angle_2_deg36.2 25.263 38 X-RAY DIFFRACTION r_dihedral_angle_3_deg9.629 15 169 X-RAY DIFFRACTION r_dihedral_angle_4_deg10.35 15 7 X-RAY DIFFRACTION r_chiral_restr0.091 0.2 138 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.02 972 X-RAY DIFFRACTION r_gen_planes_other0.001 0.02 155
LS精密化 シェル 解像度 : 1.48→1.519 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.248 37 - Rwork 0.232 982 - all - 1019 - obs - - 84.92 %
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 16) 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 12.3079 -2.4675 0.755 7.4135 0.509 5.3306 0.1636 0.4466 -0.3782 0.0256 -0.1427 -0.0265 0.1025 0.1977 -0.0209 0.0364 -0.0033 -0.0092 0.111 -0.0237 0.0154 34.516 13.69 12.879 2 2.8422 -0.9352 -0.4706 3.6028 2.7382 7.4785 -0.0033 0.0182 -0.0795 0.046 -0.02 0.0564 0.0633 0.1198 0.0232 0.0263 0.0008 -0.0004 0.0691 -0.0108 0.0178 30.511 17.976 19.699 3 1.8801 -1.2469 -2.3069 3.8197 3.9571 8.8922 -0.022 -0.1156 0.0129 0.0329 -0.1094 0.1062 -0.0463 -0.2107 0.1314 0.0265 0.0008 0.001 0.0701 -0.0162 0.0397 24.225 23.766 30.265 4 3.7791 -11.3105 6.1276 33.8833 -18.026 13.0452 -0.0308 -0.0717 -0.2404 0.1189 0.1865 0.7417 0.2211 -0.3409 -0.1558 0.0696 -0.0436 -0.003 0.1039 0.0227 0.0903 26.369 22.215 41.432 5 3.6687 -1.5863 1.1163 14.3227 -8.2848 11.6375 0.0516 -0.3791 -0.1839 0.4248 -0.0486 0.0756 -0.2547 0.0333 -0.0031 0.0212 -0.0102 -0.0061 0.0786 0.01 0.022 31.116 23.682 42.605 6 3.0375 -2.3417 -3.9117 3.4602 6.3445 11.7365 0.0772 0.0004 0.1144 -0.2414 0.107 -0.1103 -0.4743 0.2235 -0.1842 0.0785 -0.0194 -0.008 0.0502 0.0098 0.04 34.646 24.703 26.867 7 6.9094 -1.8459 -3.7774 5.3119 8.0639 20.084 0.1399 -0.3151 0.0401 -0.2396 -0.0003 -0.1748 -0.4346 0.282 -0.1396 0.0393 -0.0061 -0.0069 0.0485 0.0005 0.0367 34.987 24.571 34.086 8 2.0854 -0.1036 3.5088 2.1475 -5.7186 20.2859 -0.0367 -0.0681 0.0343 0.1754 0.0497 0.0294 -0.4732 -0.2714 -0.0129 0.0747 0.0021 0.0098 0.1001 -0.0108 0.0176 36.985 24.997 52.554 9 5.3394 0.627 2.1566 6.1252 0.6309 13.5987 -0.0479 -0.165 0.0544 0.0991 -0.1241 -0.2284 0.0675 -0.0114 0.1721 0.0538 0.0117 -0.0103 0.0728 0.0272 0.0231 41.976 17.113 48.316 10 16.6212 12.0068 7.7133 12.9936 5.3539 10.783 0.3141 -0.2824 -0.6211 0.3347 -0.1092 -0.5194 0.2436 0.0984 -0.205 0.0604 0.0166 -0.0066 0.0754 0.0253 0.0284 37.857 13.144 41.863 11 8.3373 -2.0211 3.9371 3.3579 2.6122 11.2377 0.1491 -0.3393 -0.4006 0.0817 0.0782 0.1041 -0.0313 -0.4294 -0.2273 0.0614 -0.0129 0.0204 0.067 0.0343 0.0604 29.788 10.167 36.638 12 4.4256 0.5993 -1.9811 1.9717 -1.54 6.1834 -0.0334 0.0334 -0.1488 -0.1058 -0.0025 0.0752 0.0705 -0.1822 0.0359 0.0424 -0.004 -0.0032 0.0381 -0.012 0.039 31.201 10.261 28.487 13 3.2398 3.1714 5.6567 6.1225 8.0683 12.0855 -0.0584 0.0708 -0.0666 -0.0778 0.1981 -0.0327 -0.0926 0.3137 -0.1397 0.0478 0.0197 -0.006 0.0992 -0.0287 0.0569 38.17 20.443 33.304 14 8.1289 -2.5575 -6.9737 19.0218 1.2249 7.6209 0.1784 -0.123 0.4548 0.3191 0.0654 -0.665 -0.4358 0.2751 -0.2438 0.0697 -0.0026 -0.0257 0.0959 -0.0087 0.0591 41.388 31.116 44.223 15 3.1658 1.5091 5.2461 13.8765 12.7984 16.754 0.0347 0.0423 -0.0192 -0.0203 0.1379 -0.1856 0.0316 0.1729 -0.1725 0.0259 -0.0034 0.0141 0.1041 -0.0056 0.0309 42.564 19.798 36.145 16 13.2914 0.9742 -4.2915 8.8633 -5.2118 21.071 -0.0754 0.0033 -0.8602 -0.0605 -0.0602 -0.1764 0.598 0.3184 0.1356 0.0517 0.0229 -0.0085 0.0321 0.0028 0.076 40.327 7.771 31.226
精密化 TLSグループ 大きな表を表示 (5 x 16) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A3 - 10 2 X-RAY DIFFRACTION 2 A11 - 17 3 X-RAY DIFFRACTION 3 A18 - 27 4 X-RAY DIFFRACTION 4 A28 - 31 5 X-RAY DIFFRACTION 5 A32 - 37 6 X-RAY DIFFRACTION 6 A38 - 45 7 X-RAY DIFFRACTION 7 A46 - 50 8 X-RAY DIFFRACTION 8 A51 - 59 9 X-RAY DIFFRACTION 9 A60 - 65 10 X-RAY DIFFRACTION 10 A66 - 71 11 X-RAY DIFFRACTION 11 A72 - 77 12 X-RAY DIFFRACTION 12 A78 - 87 13 X-RAY DIFFRACTION 13 A88 - 93 14 X-RAY DIFFRACTION 14 A94 - 100 15 X-RAY DIFFRACTION 15 A101 - 106 16 X-RAY DIFFRACTION 16 A107 - 111