ソフトウェア 名称 バージョン 分類 PHENIX精密化 XSCALEデータスケーリング PDB_EXTRACT3.15 データ抽出 XDSデータ削減 PHASER位相決定
精密化 構造決定の手法 : 分子置換開始モデル : PDB entry 4ZWR解像度 : 2.351→46.727 Å / 交差検証法 : FREE R-VALUE / σ(F) : 1.36 / 位相誤差 : 25.59 / 立体化学のターゲット値 : TWIN_LSQ_F詳細: THE X-RAY DIFFRACTION DATA EXHIBITED STRONG ANISOTROPY. REFINEMENT WAS PERFORMED AGAINST ELLIPTICALLY TRUNCATED DATA (RESOLUTION LIMITS OF 1/3.0, 1/3.0, AND 1/2.3 A IN A*, B*, C*, ... 詳細 : THE X-RAY DIFFRACTION DATA EXHIBITED STRONG ANISOTROPY. REFINEMENT WAS PERFORMED AGAINST ELLIPTICALLY TRUNCATED DATA (RESOLUTION LIMITS OF 1/3.0, 1/3.0, AND 1/2.3 A IN A*, B*, C*, RESPECTIVELY) CORRECTED BY ANISOTROPIC SCALE FACTORS AND AN ISOTROPIC B OF -34.50 A2 USING THE UCLA DIFFRACTION ANISOTROPY SERVER (STRONG ET AL., 2006).Rfactor 反射数 %反射 Rfree 0.2542 2167 4.99 % Rwork 0.2218 41283 - obs 0.2232 43451 64.24 %
溶媒の処理 減衰半径 : 0.9 Å / VDWプローブ半径 : 1.11 Å / 溶媒モデル : FLAT BULK SOLVENT MODEL原子変位パラメータ Biso max : 138.21 Å2 / Biso mean : 39.1448 Å2 / Biso min : 9.76 Å2 精密化ステップ サイクル : final / 解像度 : 2.351→46.727 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 7494 0 0 0 7494 残基数 - - - - 941
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.007 7606 X-RAY DIFFRACTION f_angle_d1.111 10182 X-RAY DIFFRACTION f_chiral_restr0.047 1114 X-RAY DIFFRACTION f_plane_restr0.005 1280 X-RAY DIFFRACTION f_dihedral_angle_d12.641 2861
Refine LS restraints NCS Ens-ID Dom-ID Auth asym-ID 数 Refine-ID Rms タイプ 1 1 A4576 X-RAY DIFFRACTION 8.595 TORSIONAL1 2 B4576 X-RAY DIFFRACTION 8.595 TORSIONAL1 3 C4576 X-RAY DIFFRACTION 8.595 TORSIONAL1 4 D4576 X-RAY DIFFRACTION 8.595 TORSIONAL1 5 E4576 X-RAY DIFFRACTION 8.595 TORSIONAL1 6 F4576 X-RAY DIFFRACTION 8.595 TORSIONAL1 7 G4576 X-RAY DIFFRACTION 8.595 TORSIONAL
LS精密化 シェル Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 15
解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)2.351-2.4057 0.4316 16 0.3672 234 250 5 2.4057-2.4658 0.3406 21 0.3066 411 432 9 2.4658-2.5325 0.3057 22 0.3119 643 665 14 2.5325-2.607 0.2724 56 0.2952 891 947 20 2.607-2.6911 0.3308 69 0.2652 1178 1247 27 2.6911-2.7872 0.3331 90 0.269 1675 1765 37 2.7872-2.8988 0.3437 121 0.2622 2308 2429 52 2.8988-3.0306 0.286 221 0.2288 3670 3891 81 3.0306-3.1903 0.2461 206 0.2236 4246 4452 95 3.1903-3.39 0.2451 218 0.2116 4295 4513 95 3.39-3.6515 0.2317 204 0.1988 4312 4516 95 3.6515-4.0185 0.2349 235 0.2037 4269 4504 95 4.0185-4.5988 0.2298 225 0.1876 4302 4527 95 4.5988-5.7896 0.2411 242 0.2276 4337 4579 95 5.7896-34.6 0.2592 217 0.2529 4512 4729 95
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 42) 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 2.8198 2.1993 -1.2568 2.4426 -1.6813 1.6947 -0.1411 0.1631 0.2428 -0.1119 -0.0449 -0.4585 -0.2283 0.2096 0.1857 0.6371 -0.2335 0.0328 0.3078 -0.014 0.7401 27.786 -15.0077 -15.4912 2 0.1061 0.0107 -0.0543 0.2932 0.0178 0.0299 0.023 0.0273 0.087 -0.254 -0.0722 0.0448 -0.4108 -0.0358 0.0667 0.6634 -0.0474 -0.0634 0.2115 -0.0892 0.3618 17.4899 -11.8652 -17.8157 3 0.3654 -0.567 0.1502 0.886 -0.2549 0.1388 0.1448 -0.0402 0.6792 -0.1268 -0.0983 0.205 -0.2239 0.0883 -0.055 0.8863 -0.1179 -0.0475 0.2518 -0.0287 0.7059 18.6578 -14.5902 -53.13 4 0.6069 0.5049 -0.02 1.4101 0.2208 0.3699 0.0161 -0.0067 0.057 0.0197 0.006 -0.0145 -0.0303 0.0191 -0.0293 0.5021 -0.2036 -0.0518 0.2684 0.0357 0.4682 22.0156 -14.546 -35.056 5 0.7768 0.3269 0.6898 0.5903 0.4044 0.9042 0.1065 -0.1527 -0.0413 0.1464 -0.0886 0.1106 0.1802 -0.2323 -0.0354 0.3536 -0.167 -0.0396 0.2571 -0.0767 0.3917 15.205 -19.5017 -9.1211 6 4.7682 0.4976 -3.0986 9.4188 -0.9021 2.0633 0.1603 -0.4481 -1.0168 0.7041 -0.3302 1.3629 0.1828 -0.0744 0.1714 0.4048 -0.2835 0.0401 0.9454 0.1093 0.7771 13.1566 -28.205 12.4269 7 1.0123 0.4771 -0.1807 1.0308 0.1214 1.2381 0.0129 -0.0369 0.0143 0.0272 -0.0118 -0.1114 -0.0698 0.1382 0.0118 0.1991 -0.1466 -0.0367 0.2418 -0.0118 0.3752 24.8393 -38.7979 -7.7078 8 0.0567 0.0378 0.0217 0.0609 0.0144 0.0634 -0.0038 0.0018 0.0103 -0.0056 0.0037 -0.0106 -0.0099 0.007 0.0064 0.2516 -0.1573 -0.024 0.2061 -0.028 0.3872 22.6252 -27.8517 -9.1338 9 3.5381 1.7382 -4.0172 9.4782 2.6837 7.8391 0.0505 -0.126 -0.0043 0.0384 0.1441 -0.4745 -0.201 0.498 -0.1934 0.2868 -0.1584 -0.0362 0.2886 0.0617 0.4984 26.131 -24.3883 -29.5548 10 1.0567 0.75 0.0952 2.1246 0.2475 0.3821 -0.1459 0.2307 0.059 -0.3845 0.1889 0.0166 -0.0613 0.0356 -0.0578 0.2947 -0.1664 -0.0285 0.2292 -0.0156 0.3158 24.9619 -26.1005 -47.8047 11 0.4545 0.5571 0.1678 1.413 0.1628 0.4239 0.0934 -0.1899 0.1789 0.0442 -0.0552 0.0636 -0.0411 0.0879 -0.0412 0.7526 -0.4311 0.1248 0.8218 0.132 0.9178 29.6077 -29.311 -57.8845 12 0.0581 0.0367 0.0304 0.0682 0.0426 0.0855 -0.0111 -0.0041 0.0167 -0.0212 0.0002 0.0085 0.0031 -0.0042 -0.0476 0.2238 -0.1821 -0.0246 0.1983 -0.0136 0.3192 17.7369 -34.4896 -23.5868 13 0.565 -0.3001 -0.0841 0.2284 0.1676 0.6707 0.05 0.0119 0.1749 0.0079 0.0595 -0.1003 -0.0163 0.0738 -0.0582 0.0698 0.0074 -0.0196 0.0803 0.0191 0.3423 10.1635 -50.4027 -7.4977 14 1.5639 0.5539 0.4352 0.2678 0.0685 0.8504 -0.0704 0.1721 0.0104 -0.0174 0.0276 -0.0959 -0.0286 0.0898 0.0302 0.0715 -0.0028 -0.0312 0.0809 0.0045 0.3359 18.0058 -43.5973 -22.763 15 2.6455 1.0351 0.2934 1.4236 0.5217 0.6154 -0.0512 0.094 -0.2001 -0.0946 0.1685 -0.0943 0.0106 0.1049 -0.1209 0.1107 -0.0733 -0.0374 0.2542 0.0317 0.3 18.7857 -44.5687 -51.0381 16 7.5832 3.1114 6.9146 4.939 2.3384 6.3729 0.5836 2.124 -1.4581 -0.4973 0.2143 -1.2233 0.9662 1.8446 -0.8001 0.5552 0.0654 0.1911 0.5541 -0.1757 0.6575 19.2903 -50.9716 -61.3571 17 0.016 0.0173 -0.0106 0.0093 -0.004 0.0191 0.0019 -0.0082 0.0183 -0.0038 -0.0142 0.0182 -0.002 0.0021 -0.0376 0.139 -0.1205 0.012 0.167 0.0468 0.2707 9.8064 -46.1353 -36.7057 18 5.2041 -2.2522 -3.6835 2.3874 1.9089 5.0647 -0.1428 -0.5037 -0.0333 -0.0212 0.158 0.3706 -0.0647 -0.4853 -0.0064 0.1604 0.0399 -0.1086 0.3451 0.0025 0.5392 -0.1407 -40.9289 4.9291 19 0.8693 1.1741 1.0392 1.8622 1.0402 3.4585 -0.0355 0.1316 -0.2261 -0.0736 0.1188 -0.1439 0.0343 0.1027 -0.0619 0.1722 -0.1221 0.0638 0.2759 0.0189 0.3905 -12.0559 -52.524 -16.4084 20 0.3897 -0.0549 0.3809 0.4423 0.2195 0.5433 -0.068 -0.1248 -0.006 0.0483 -0.019 0.241 0.0105 -0.1623 0.0488 0.0664 0.0271 0.0046 0.2452 0.0224 0.3194 -1.971 -49.7259 -12.2854 21 5.689 -1.7835 -0.4904 1.2805 0.4137 1.5702 -0.0195 -0.0829 -0.4826 0.0161 0.0373 0.2262 0.1331 -0.0743 -0.0172 0.0679 0.037 -0.0027 0.1152 -0.0054 0.2352 2.2806 -52.8085 -38.8285 22 3.2349 0.4152 -0.0779 0.1693 -0.6001 2.995 -0.0023 0.4396 -0.1286 -0.1161 -0.2219 0.1591 -0.0766 -0.1488 0.2058 0.173 0.1315 0.0293 0.3132 -0.0264 0.2721 -3.4112 -50.8025 -57.5558 23 0.0758 0.0146 -0.0638 0.0228 -0.0447 0.1058 -0.0044 0.0257 0.0093 -0.0233 0.0078 -0.0259 -0.0463 0.0171 -0.0448 0.1713 -0.1118 0.0629 0.2457 0.0435 0.3097 -6.2176 -46.3774 -24.1842 24 1.0919 -0.5674 1.5741 1.9746 -0.8873 7.4246 0.0182 -0.1347 0.0341 0.0714 -0.172 0.4997 0.1763 -0.5239 0.1535 0.3648 -0.1317 0.09 0.4966 -0.1239 0.4991 -10.8641 -36.5046 4.5834 25 0.0119 -0.0025 0.0323 -0.0001 -0.0059 0.0868 0.001 -0.0058 0.0162 0.0056 0.0036 0.0214 -0.0178 -0.0192 -0.0106 0.2549 0.1849 0.0438 0.3358 -0.033 0.4668 -24.0545 -37.1996 -13.3389 26 0.3075 -0.0957 -0.5885 0.077 0.1914 1.1249 -0.01 -0.0719 -0.0244 0.0054 0.0126 0.0079 -0.0246 -0.092 -0.0295 0.0646 0.0421 -0.0034 0.2422 -0.0115 0.302 -16.3002 -44.988 -30.9582 27 7.9404 -1.0046 -2.1421 0.7677 0.8128 1.3039 -0.0819 0.104 -0.2417 0.088 -0.2973 0.4776 0.0864 -0.2801 0.3644 0.3603 0.1792 0.11 0.3557 -0.0091 0.2932 -17.6378 -44.7647 -61.3698 28 2.3912 -0.3705 0.6511 2.3271 0.4564 1.7396 -0.0282 -0.0189 -0.4276 0.2802 0.1248 -0.0634 0.3008 0.2055 -0.0979 0.4411 0.2593 0.019 0.3509 -0.0266 0.508 -18.6178 -39.165 -64.5935 29 0.042 -0.0178 0.0292 0.0347 -0.0252 0.0267 0.0176 0.0239 0.0321 -0.0316 -0.0178 0.0149 -0.0141 -0.0162 0.0121 0.2704 0.1779 0.0342 0.2473 -0.0332 0.3704 -20.7168 -38.3331 -40.3161 30 1.0189 0.1308 0.7328 2.2171 1.8684 3.5567 0.1076 -0.2455 0.3526 0.1235 0.3002 -0.3543 -0.2449 0.2276 -0.4105 0.5133 0.2726 0.0914 0.6829 -0.1398 0.4745 -13.6095 -28.8088 -4.8485 31 3.5187 -1.2826 -0.9842 7.5275 0.5973 0.3577 -0.0689 -0.05 0.4719 0.6271 0.3445 0.6655 -0.1823 -0.1859 -0.2753 0.7742 0.2356 -0.0551 0.3453 0.0845 0.569 -26.1045 -14.3888 -24.6343 32 0.1026 -0.0626 -0.0246 0.0964 0.03 0.1037 -0.0138 -0.0453 0.0405 0.0306 0.0139 0.004 -0.0412 -0.0197 -0.0468 0.3914 0.2718 0.0448 0.3339 -0.0289 0.3947 -23.5885 -25.6306 -32.7291 33 0.1872 0.2096 -0.282 0.2394 -0.3116 0.429 -0.05 0.2361 0.0371 0.3615 0.0665 0.0826 -0.3387 0.0952 -0.0171 0.6944 0.1261 -0.2384 0.5819 0.1982 0.8299 -31.0197 -26.9486 -67.0238 34 1.0824 -0.7875 -1.1039 3.3764 1.7901 2.1894 -0.11 -0.168 0.1413 -0.0136 0.025 0.1177 -0.0669 -0.1046 0.0896 0.7736 0.3116 0.0105 0.4211 -0.0331 0.3718 -20.4666 -20.0945 -63.9206 35 0.2703 -0.1626 -0.1121 0.719 0.4148 0.4996 0.0811 0.0863 0.0523 -0.1502 -0.0471 -0.0505 -0.0681 -0.0174 -0.0472 0.4267 0.174 0.0629 0.2293 -0.0439 0.3459 -18.4677 -20.341 -28.0378 36 3.426 2.8359 3.2322 7.8883 4.3729 7.5949 0.0131 -0.536 1.4284 0.2052 0.0869 -0.3997 -1.2944 0.1793 -0.0968 0.6904 -0.0251 0.0532 0.3268 -0.1438 0.5333 -7.8447 -15.2743 1.5303 37 9.0405 1.9911 5.9654 2.5743 2.1178 4.3864 -0.6095 -0.0086 1.446 0.0073 -0.158 0.0228 -1.787 -0.4552 0.7729 1.0123 0.0329 0.1649 0.3437 -0.0168 0.6537 -7.4183 -1.933 -23.1401 38 0.0754 0.0564 -0.0737 0.6291 0.2974 1.8794 0.0141 -0.0114 0.0668 0.3236 -0.0248 -0.0875 -0.175 -0.0907 -0.005 1.1068 0.3672 0.0499 0.4917 -0.0128 0.4446 -15.9576 -9.9286 -36.8509 39 0.9501 -0.1098 -2.1232 0.7393 1.0036 5.5353 0.3878 -0.0157 0.0998 -0.0524 0.0375 -0.2339 -0.4935 -0.156 -0.4262 0.6889 -0.2059 -0.0243 0.7637 -0.1426 0.5068 -13.0531 -7.5245 -70.8602 40 5.5772 0.9249 2.3463 5.9047 -0.6694 8.4878 -0.6298 -0.1485 0.6074 -0.0858 0.5064 0.1887 -1.7305 -0.0635 0.1314 0.8758 -0.0338 -0.0815 0.406 -0.0414 0.4457 -10.5513 -6.5177 -47.7701 41 9.0695 -4.0225 6.6645 8.507 -5.564 9.6621 0.1728 0.6915 -0.8008 -0.426 0.1887 -0.3276 1.5806 0.6701 -0.3613 0.5768 0.0038 0.1182 0.3152 -0.0653 0.4947 -4.1844 -13.459 -16.7279 42 4.4198 2.2726 0.9679 3.7561 2.4423 1.6734 0.3548 -0.0876 1.1274 0.1876 -0.1002 -0.6299 -0.7362 0.383 -0.2533 1.1777 -0.3797 -0.0998 0.5779 0.1498 1.0537 3.0854 -13.5774 -1.6947
精密化 TLSグループ 大きな表を表示 (6 x 42) 大きな表を隠す ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 (chain A and resid 0:8)A0 - 8 2 X-RAY DIFFRACTION 2 (chain A and resid 9:67)A9 - 67 3 X-RAY DIFFRACTION 3 (chain A and resid 68:85)A68 - 85 4 X-RAY DIFFRACTION 4 (chain A and resid 86:103)A86 - 103 5 X-RAY DIFFRACTION 5 (chain A and resid 104:124)A104 - 124 6 X-RAY DIFFRACTION 6 (chain A and resid 125:135)A125 - 135 7 X-RAY DIFFRACTION 7 (chain B and resid 1:22)B1 - 22 8 X-RAY DIFFRACTION 8 (chain B and resid 23:43)B23 - 43 9 X-RAY DIFFRACTION 9 (chain B and resid 44:50)B44 - 50 10 X-RAY DIFFRACTION 10 (chain B and resid 51:67)B51 - 67 11 X-RAY DIFFRACTION 11 (chain B and resid 68:75)B68 - 75 12 X-RAY DIFFRACTION 12 (chain B and resid 76:135)B76 - 135 13 X-RAY DIFFRACTION 13 (chain C and resid 2:30)C2 - 30 14 X-RAY DIFFRACTION 14 (chain C and resid 31:50)C31 - 50 15 X-RAY DIFFRACTION 15 (chain C and