ソフトウェア 名称 バージョン 分類 SBC-Collectデータ収集 MOLREP位相決定 BUSTER2.8.0精密化 HKL-3000データ削減 HKL-3000データスケーリング
精密化 構造決定の手法 : 分子置換開始モデル : different crystal form of the same protein solved by SAD
解像度 : 2→38.37 Å / Cor.coef. Fo :Fc : 0.9219 / Cor.coef. Fo :Fc free : 0.9099 / Isotropic thermal model : isotropic / 交差検証法 : THROUGHOUT / σ(F) : 0 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Selection details Rfree 0.2317 1373 0.99 % thin resolution shells Rwork 0.2091 - - - all 0.2093 138722 - - obs 0.2093 138722 - -
原子変位パラメータ Biso mean : 28.2 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.2197 Å2 0 Å2 2.6551 Å2 2- - 3.3683 Å2 0 Å2 3- - - -3.1486 Å2
Refine analyze Luzzati coordinate error obs : 0.257 Å精密化ステップ サイクル : LAST / 解像度 : 2→38.37 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 12382 0 53 691 13126
拘束条件 Refine-ID タイプ Dev ideal 数 Restraint function Weight X-RAY DIFFRACTION t_bond_d0.014 12650 HARMONIC2 X-RAY DIFFRACTION t_angle_deg1.15 17166 HARMONIC2 X-RAY DIFFRACTION t_dihedral_angle_d5901 SINUSOIDAL2 X-RAY DIFFRACTION t_trig_c_planes295 HARMONIC2 X-RAY DIFFRACTION t_gen_planes1897 HARMONIC5 X-RAY DIFFRACTION t_it12650 HARMONIC20 X-RAY DIFFRACTION t_nbd1 SEMIHARMONIC5 X-RAY DIFFRACTION t_omega_torsion3.57 X-RAY DIFFRACTION t_other_torsion2.7 X-RAY DIFFRACTION t_chiral_improper_torsion1680 SEMIHARMONIC5 X-RAY DIFFRACTION t_ideal_dist_contact15517 SEMIHARMONIC4
LS精密化 シェル 解像度 : 2→2.05 Å / Total num. of bins used : 20 Rfactor 反射数 %反射 Rfree 0.2552 68 0.68 % Rwork 0.2054 9908 - all 0.2057 9976 - obs - 9976 -
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 46) 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 0.5491 0.0032 0.6707 1.2153 -0.1923 1.102 0.0581 0.2056 -0.1173 0.0249 -0.0346 -0.2373 -0.0118 0.1884 -0.0235 -0.0837 0.0139 -0.031 -0.0522 -0.0169 0.0668 28.1627 -53.7604 54.1627 2 1.3493 0.0999 0.0124 0.8809 0.4258 0.6499 0.0996 -0.1196 -0.1866 0.1355 -0.0229 -0.019 0.1017 -0.0191 -0.0767 -0.0338 -0.0055 -0.0471 -0.0815 0.047 0.0752 15.1084 -58.2114 64.2234 3 3.109 0.5208 -0.3419 1.1951 -1.1961 -0.9843 -0.0754 -0.1926 -0.0541 0.1362 -0.0171 -0.2082 0.0339 0.1083 0.0924 -0.0121 -0.0024 -0.0965 -0.0939 0.0424 0.0127 26.379 -44.8623 74.7223 4 1.8778 0.645 0.2217 1.365 0.114 0.9933 0.0357 -0.3077 0.193 0.3254 -0.0728 -0.0451 -0.0567 -0.0921 0.0372 0.0128 0.0011 -0.036 -0.0325 -0.0322 0.0152 18.1467 -36.5712 77.3026 5 0.604 0.4379 0.2266 3.1004 -0.4851 2.1891 -0.0044 -0.1853 0.0033 0.2686 -0.1262 0.3515 0.0258 -0.3854 0.1306 -0.0765 -0.0346 0.0292 0.0083 -0.0068 -0.0109 7.4395 -44.2334 77.2114 6 1.1763 -0.6235 2.1601 1.5528 0.406 2.081 0.0558 0.1377 -0.0028 0.232 -0.0758 -0.2989 -0.043 0.2142 0.0199 -0.046 -0.0304 -0.0527 -0.0805 0.0213 0.0847 30.2361 -43.574 58.6889 7 1.1839 0.5359 1.0682 1.348 0.1591 0.8233 -0.0656 0.2653 0.0013 -0.2783 0.0163 0.0139 -0.1167 0.2802 0.0492 0.0836 -0.0182 -0.0659 -0.0304 0.0055 -0.1041 -43.9161 -39.4155 -10.8892 8 1.1375 0.6045 -0.3664 1.6732 -0.399 1.7758 -0.0454 0.0308 0.1191 -0.1796 -0.0474 0.1095 -0.2707 -0.1086 0.0928 0.0681 0.0552 -0.1138 -0.0825 -0.0402 -0.0357 -56.3172 -35.4582 3.6256 9 0.9302 0.4981 0.6332 1.1834 0.1854 0.8104 -0.0933 0.0109 0.1105 -0.0218 0.0065 0.1051 -0.0931 -0.0498 0.0868 0.0875 0.0275 -0.0917 -0.107 0.0122 -0.0733 -49.3547 -34.4837 5.4826 10 0.0922 0.3946 -0.0252 1.6992 0.0176 2.7278 0.0692 0.0224 -0.0845 -0.1437 -0.0609 0.1801 -0.0752 -0.4064 -0.0083 0.0122 0.0454 -0.1222 -0.0306 -0.0076 0.0212 -67.7568 -50.2827 -3.4569 11 0.6517 0.1164 0.5338 2.1128 0.3502 1.3422 0.0506 -0.1705 0.0061 0.0383 -0.0456 0.3004 0.0432 -0.2124 -0.0049 0.001 -0.0197 -0.053 -0.0652 -0.0044 -0.0423 -64.3746 -53.0387 7.026 12 1.697 0.6576 -1.9733 2.4718 0.5279 0.7933 -0.0119 -0.1285 0.0189 0.1449 0.0197 0.0153 -0.0242 -0.0775 -0.0078 0.0308 0.0296 -0.0189 0.0327 0.0025 -0.0737 -61.7656 -51.7807 16.9768 13 2.373 1.1965 1.2653 1.646 -0.3967 0.803 -0.002 0.251 -0.0587 -0.3511 -0.0286 0.2815 -0.0295 0.117 0.0305 0.091 0.0222 -0.071 -0.0735 -0.0447 -0.0425 -48.9942 -49.0473 -10.6273 14 0.9851 -0.1608 0.6174 1.3366 -0.4021 1.0089 0.1476 0.1922 -0.207 -0.3431 -0.0271 -0.2344 0.2404 0.2895 -0.1205 0.0754 0.0636 -0.0699 -0.078 -0.0589 -0.0142 -28.061 -65.5453 5.6427 15 0.4832 0.0988 -0.4409 1.0712 -0.0518 2.4051 0.0563 -0.1004 -0.074 -0.224 -0.0127 0.0939 0.2852 0.0898 -0.0436 0.0121 0.0212 -0.0933 -0.1219 0.0067 -0.0025 -38.4766 -64.3907 15.2421 16 0.7004 -0.1995 0.5421 0.6663 -0.3883 1.5326 0.0569 -0.0151 -0.1225 -0.0919 0.004 0.0345 0.1691 -0.028 -0.0609 0.0122 0.0137 -0.0711 -0.1195 -0.0153 0.0141 -38.0758 -63.497 19.1314 17 1.4334 -0.4573 0.4677 1.784 -0.792 2.9989 0.0968 -0.1937 0.0562 0.125 0.0731 -0.0868 -0.1045 0.0365 -0.1699 -0.0009 -0.0004 -0.0848 -0.0514 -0.0008 0.0012 -26.6929 -57.2455 35.7962 18 0.9071 1.1452 -0.7462 2.1056 1.8384 -0.9071 0.0163 -0.0388 -0.0762 0.0127 0.06 0.0222 0.0492 -0.025 -0.0763 0.0181 0.0266 -0.03 -0.0133 0.017 0.0248 -37.0371 -63.7449 31.4782 19 1.8777 0.3517 -0.2919 2.315 -0.1502 0.9429 0.0906 -0.0364 0.1212 -0.0044 -0.0598 0.0999 -0.0369 -0.2805 -0.0308 -0.0282 0.0037 -0.0549 -0.0085 0.0264 -0.0085 -42.3432 -60.1938 34.034 20 3.0834 0.8353 -0.9256 2.1269 0.559 1.2155 0.0069 0.0356 0.142 0.0622 -0.0578 0.1077 -0.2111 -0.0597 0.0509 0.0134 0.0384 -0.058 -0.0492 0.0383 -0.0403 -41.5969 -52.1782 34.7128 21 -0.5781 1.2165 1.0728 0.8805 -0.8798 1.9794 0.1898 -0.0141 -0.1592 -0.0309 -0.0446 -0.1977 0.0683 0.0943 -0.1452 0.0233 0.0574 -0.0732 -0.0275 -0.0176 0.0353 -21.6831 -63.0692 14.2828 22 0.9004 -0.7197 0.2676 1.1938 0.1174 1.0966 -0.1462 0.2787 0.0013 -0.0985 0.0128 -0.2513 -0.2115 0.3537 0.1335 0.0071 -0.0668 -0.0457 -0.0105 0.0488 -0.0287 -18.5391 -32.5853 11.0363 23 3.0115 -1.3187 1.2437 0.9706 -0.1707 1.1499 -0.1646 -0.3517 0.1108 0.1899 0.1516 -0.3064 -0.1403 -0.2677 0.013 0.0561 0.0357 -0.0708 -0.069 0.027 -0.0777 -30.4315 -31.7748 28.701 24 0.2349 -0.7277 0.6836 0.9738 0.0253 1.8588 -0.0598 0.0247 -0.0977 0.0015 0.0452 0.0028 -0.2105 -0.0576 0.0146 0.0037 -0.01 -0.0382 -0.0784 0.0086 -0.0161 -28.6135 -40.8599 22.8535 25 0.2443 0.7449 -0.6691 0.0025 0.7076 2.3597 -0.069 0.0748 0.0793 0.0071 0.0658 -0.1396 -0.1222 0.1172 0.0033 0.1342 -0.0201 -0.1312 -0.0727 0.0016 -0.0436 -31.7665 -16.4332 22.725 26 1.9638 -0.2428 -0.8028 2.4969 -0.0761 2.6916 -0.0968 0.0053 0.1404 0.1865 0.1252 0.0922 -0.3875 -0.2755 -0.0284 0.1104 0.0765 -0.1194 -0.0873 0.0344 -0.0867 -45.149 -14.7582 18.6028 27 0.4907 -0.4509 -0.1695 0.7311 0.2535 2.7687 -0.0889 -0.214 -0.0476 0.1789 0.0825 0.1393 -0.2079 -0.3515 0.0064 0.0802 0.085 -0.0432 -0.0296 0.0312 -0.1009 -45.3146 -25.6828 27.9206 28 1.8803 -1.0023 0.0438 1.3385 0.3254 0.4519 -0.0613 0.0943 0.213 0.0309 0.0095 -0.1586 -0.2691 0.2224 0.0519 0.1028 -0.0613 -0.103 -0.0637 0.0572 -0.0582 -25.2289 -24.1197 8.7634 29 1.0944 -0.228 0.1297 1.4443 -0.5134 0.2534 0.1279 0.3495 -0.2312 -0.256 -0.048 -0.0271 -0.0004 0.1129 -0.0799 -0.0134 0.0353 -0.0282 -0.0017 -0.0569 -0.0044 4.6228 -59.6862 31.9289 30 1.1702 0.1625 0.1671 0.8362 0.4846 -0.0527 0.0227 0.019 -0.0975 -0.1174 0.0899 0.1431 -0.0473 -0.1285 -0.1126 -0.0534 0.0261 -0.0578 -0.0379 -0.0063 0.0578 -13.4199 -62.0105 45.8749 31 1.5454 0.619 -0.3528 1.1656 -0.8164 0.5486 0.0245 0.1146 -0.0547 -0.0614 0.0149 0.0115 -0.0477 -0.0154 -0.0394 -0.0135 0.0106 -0.0472 -0.045 -0.0139 -0.0046 -4.8193 -51.7314 42.2381 32 1.4266 -0.5454 -0.1146 0.0156 0.8087 0.283 0.125 0.1319 -0.273 -0.09 0.0048 0.1017 0.0029 0.1339 -0.1298 -0.064 0.0067 -0.0762 -0.0821 -0.0296 0.1494 -4.8025 -76.2667 45.5721 33 2.8672 -0.4949 -0.4963 2.4244 0.8182 2.2122 0.0451 -0.1778 -0.5056 0.2207 0.072 0.1248 0.1283 0.0144 -0.1171 -0.0704 0.0285 -0.0899 -0.1095 0.0554 0.0928 0.9122 -78.1804 58.2591 34 1.9468 -0.2036 0.1448 1.5233 -0.2642 1.233 -0.0694 -0.3584 -0.229 0.2824 0.1046 0.0432 -0.1174 -0.1151 -0.0352 -0.0701 0.0309 -0.0195 -0.037 0.0371 0.0337 -8.3626 -67.3727 59.7052 35 0.5262 0.0982 0.2686 1.6534 -1.3203 0.2225 0.1361 0.2653 -0.3294 -0.2743 0.0093 0.0728 0.0421 0.1713 -0.1454 -0.0267 0.046 -0.0682 -0.0534 -0.068 0.0937 8.0796 -68.4781 37.3793 36 1.4642 -3.7185 0.9175 1.8418 1.0734 0.5901 0.0022 0.1297 0.0538 -0.1529 -0.1857 -0.0787 -0.1675 0.2044 0.1835 0.0229 -0.0496 -0.0493 -0.1 0.079 0.0641 9.1887 -19.445 38.3154 37 2.1187 -0.5161 0.3211 0.486 -0.1639 2.7062 -0.2075 0.2618 0.3417 -0.2881 -0.0339 -0.2076 -0.23 0.2363 0.2414 -0.0406 -0.0578 -0.0465 -0.0962 0.0569 0.1116 11.3564 -22.9011 44.4601 38 1.7386 -0.4635 1.2691 1.4075 1.7958 0.811 0.1024 0.1768 -0.0861 -0.1828 -0.0037 -0.2314 -0.0468 0.2011 -0.0987 -0.0328 -0.0015 0.0054 -0.0333 0.0157 0.0459 13.2971 -36.839 36.9369 39 0.8923 0.5578 -0.6374 0.5466 -0.4453 0.0151 -0.0035 -0.0794 0.2436 0.0727 -0.0098 -0.1533 -0.048 0.0186 0.0133 -0.0159 0.0008 -0.0643 -0.0445 -0.0139 0.0408 0.4156 -27.114 56.0629 40 1.7146 -0.0051 -0.4098 0.0713 0.1519 0.8992 0.0459 -0.1587 0.2212 0.0497 -0.0146 -0.1392 -0.0072 0.0667 -0.0312 -0.0073 -0.0096 -0.0348 -0.0769 0.0135 0.0493 7.2559 -32.5402 56.2144 41 1.8772 1.123 -0.1357 0.6057 -0.0586 1.2449 0.0595 0.1384 0.2219 0.0268 0.0088 -0.0071 -0.1812 -0.0644 -0.0682 0.0232 0.029 -0.032 -0.0867 0.0324 0.0205 -14.7576 -23.3884 44.6828 42 3.1749 -0.8268 -0.4315 0.9257 -0.5462 0.7856 -0.0551 0.1567 -0.0759 -0.0625 0.015 0.059 0.0094 -0.1056 0.0401 0.0041 0.0024 -0.0591 -0.0192 -0.022 -0.0005 -18.7846 -35.3828 42.8095 43 -0.6795 1.9071 0.6522 1.1582 -0.3348 0.7675 0.0097 0.0149 -0.0148 0.0512 -0.0378 -0.0522 -0.0618 -0.0114 0.0281 0.0065 -0.0033 -0.0187 -0.0163 -0.0162 0.0215 -13.1805 -28.9995 52.619 44 2.105 -1.1811 -0.7816 1.2333 0.0901 1.647 0.0437 -0.1976 0.0134 0.0677 -0.0794 -0.0279 0.0627 -0.0957 0.0357 -0.0352 -0.0049 -0.0246 0.0094 -0.0059 -0.0032 -14.9595 -32.6224 58.1332 45 1.0681 -0.0077 -0.4294 2.4555 0.0127 1.162 0.0283 -0.048 -0.2191 0.1456 -0.133 0.0053 0.0232 -0.0789 0.1047 0.0023 0.0013 -0.0371 -0.0411 0.0198 -0.014 -15.8847 -40.648 57.4438 46 1.5577 0.1127 -0.3128 0.4583 -0.115 -0.1851 -0.0262 0.1454 0.2208 -0.277 -0.032 0.0837 -0.0734 -0.1163 0.0582 0.0314 0.0116 -0.0357 -0.028 0.0327 0.0306 1.6731 -29.2043 35.1678
精密化 TLSグループ 大きな表を表示 (6 x 46) 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 {A|0 - A|73} A0 - 73 2 X-RAY DIFFRACTION 2 {A|74 - A|133} A74 - 133 3 X-RAY DIFFRACTION 3 {A|134 - A|152} A134 - 152 4 X-RAY DIFFRACTION 4 {A|153 - A|205} A153 - 205 5 X-RAY DIFFRACTION 5 {A|206 - A|246} A206 - 246 6 X-RAY DIFFRACTION 6 {A|247 - A|275} A247 - 275 7 X-RAY DIFFRACTION 7 {B|0 - B|62} B0 - 62 8 X-RAY DIFFRACTION 8 {B|63 - B|87} B63 - 87 9 X-RAY DIFFRACTION 9 {B|88 - B|133} B88 - 133 10 X-RAY DIFFRACTION 10 {B|134 - B|158} B134 - 158 11 X-RAY DIFFRACTION 11 {B|159 - B|227} B159 - 227 12 X-RAY DIFFRACTION 12 {B|228 - B|246} B228 - 246 13 X-RAY DIFFRACTION 13 {B|247 - B|275} B247 - 275 14 X-RAY DIFFRACTION 14 {C|1 - C|54} C1 - 54 15 X-RAY DIFFRACTION 15 {C|55 - C|88} C55 - 88 16 X-RAY DIFFRACTION 16 {C|89 - C|158} C89 - 158 17 X-RAY DIFFRACTION 17 {C|159 - C|190} C159 - 190 18 X-RAY DIFFRACTION 18 {C|191 - C|205} C191 - 205 19 X-RAY DIFFRACTION 19 {C|206 - C|227} C206 - 227 20 X-RAY DIFFRACTION 20 {C|228 - C|246} C228 - 246 21 X-RAY DIFFRACTION 21 {C|247 - C|275} C247 - 275 22 X-RAY DIFFRACTION 22 {D|1 - D|62} D1 - 62 23 X-RAY DIFFRACTION 23 {D|63 - D|91} D63 - 91 24 X-RAY DIFFRACTION 24 {D|92 - D|133} D92 - 133 25 X-RAY DIFFRACTION 25 {D|134 - D|153} D134 - 153 26 X-RAY DIFFRACTION 26 {D|154 - D|190} D154 - 190 27 X-RAY DIFFRACTION 27 {D|191 - D|246} D191 - 246 28 X-RAY DIFFRACTION 28 {D|247 - D|275} D247 - 275 29 X-RAY DIFFRACTION 29 {E|1 - E|67} E1 - 67 30 X-RAY DIFFRACTION 30 {E|68 - E|91} E68 - 91 31 X-RAY DIFFRACTION 31 {E|92 - E|133} E92 - 133 32 X-RAY DIFFRACTION 32 {E|134 - E|153} E134 - 153 33 X-RAY DIFFRACTION 33 {E|154 - E|190} E154 - 190 34 X-RAY DIFFRACTION 34 {E|191 - E|246} E191 - 246 35 X-RAY DIFFRACTION 35 {E|247 - E|275} E247 - 275 36 X-RAY DIFFRACTION 36 {F|1 - F|17} F1 - 17 37 X-RAY DIFFRACTION 37 {F|18 - F|36} F18 - 36 38 X-RAY DIFFRACTION 38 {F|37 - F|62} F37 - 62 39 X-RAY DIFFRACTION 39 {F|63 - F|88} F63 - 88 40 X-RAY DIFFRACTION 40 {F|89 - F|133} F89 - 133 41 X-RAY DIFFRACTION 41 {F|134 - F|158} F134 - 158 42 X-RAY DIFFRACTION 42 {F|159 - F|190} F159 - 190 43 X-RAY DIFFRACTION 43 {F|191 - F|205} F191 - 205 44 X-RAY DIFFRACTION 44 {F|206 - F|227} F206 - 227 45 X-RAY DIFFRACTION 45 {F|228 - F|246} F228 - 246 46 X-RAY DIFFRACTION 46 {F|247 - F|275} F247 - 275