ソフトウェア 名称 バージョン 分類 SBC-Collectデータ収集 Auto-Rickshaw位相決定 REFMAC5.5.0109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 : 単波長異常分散 / 解像度 : 2.31→36.95 Å / Cor.coef. Fo :Fc : 0.925 / Cor.coef. Fo :Fc free : 0.89 / SU B : 12.715 / SU ML : 0.142 / 交差検証法 : THROUGHOUT / σ(F) : 2 / σ(I) : 2 / ESU R : 0.061 / ESU R Free : 0.048 / 立体化学のターゲット値 : MAXIMUM LIKELIHOODRfactor 反射数 %反射 Selection details Rfree 0.25684 1616 5.1 % RANDOM Rwork 0.22331 - - - all 0.23 31871 - - obs 0.22496 30255 88.26 % -
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 : 47.452 Å2 Baniso -1 Baniso -2 Baniso -3 1- -4.46 Å2 0 Å2 -4.56 Å2 2- - -6.84 Å2 0 Å2 3- - - 11.3 Å2
精密化ステップ サイクル : LAST / 解像度 : 2.31→36.95 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3883 0 30 67 3980
拘束条件 大きな表を表示 (5 x 33) 大きな表を隠す Refine-ID タイプ Dev ideal Dev ideal target 数 X-RAY DIFFRACTION r_bond_refined_d0.011 0.022 3993 X-RAY DIFFRACTION r_bond_other_dX-RAY DIFFRACTION r_angle_refined_deg1.353 1.941 5408 X-RAY DIFFRACTION r_angle_other_degX-RAY DIFFRACTION r_dihedral_angle_1_deg5.915 5 505 X-RAY DIFFRACTION r_dihedral_angle_2_deg36.049 24.162 185 X-RAY DIFFRACTION r_dihedral_angle_3_deg20.616 15 615 X-RAY DIFFRACTION r_dihedral_angle_4_deg21.417 15 23 X-RAY DIFFRACTION r_chiral_restr0.095 0.2 597 X-RAY DIFFRACTION r_gen_planes_refined0.006 0.021 3071 X-RAY DIFFRACTION r_gen_planes_otherX-RAY DIFFRACTION r_nbd_refinedX-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refinedX-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refinedX-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refinedX-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refinedX-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_symmetry_metal_ion_refinedX-RAY DIFFRACTION r_symmetry_metal_ion_otherX-RAY DIFFRACTION r_mcbond_it0.405 1.5 2528 X-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_it0.705 2 4011 X-RAY DIFFRACTION r_scbond_it1.431 3 1465 X-RAY DIFFRACTION r_scangle_it2.041 4.5 1396 X-RAY DIFFRACTION r_rigid_bond_restrX-RAY DIFFRACTION r_sphericity_freeX-RAY DIFFRACTION r_sphericity_bonded
LS精密化 シェル 解像度 : 2.31→2.366 Å / Total num. of bins used : 20 / Rfactor 反射数 Rfree 0 0 Rwork 0 0
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 40) 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 3.8662 -1.1488 -4.5305 2.7829 2.1264 1.6233 -0.3596 -0.4495 -1.6478 0.138 -0.0177 0.9236 0.812 0.0064 0.3773 0.6726 -0.1523 -0.0564 0.4768 0.2299 0.9562 16.2741 -5.805 50.2791 2 5.2576 -2.4687 -4.6868 5.4085 -0.8766 5.8017 -0.028 -0.0552 0.2841 -0.2472 0.0288 0.0478 -0.3024 0.0726 -0.0008 0.3726 -0.0314 -0.0763 0.26 0.0486 0.2972 20.7015 7.7951 44.7731 3 6.5748 -1.9658 1.7297 7.5917 -2.8326 5.5781 0.1148 0.1823 -0.5678 -0.7023 -0.061 0.0384 0.5905 0.2944 -0.0538 0.3527 0.014 0.0782 0.351 -0.0531 0.2759 23.3322 -3.7385 39.5336 4 -1.23 -1.4781 -7.31 6.5362 -3.2766 -13.3193 0.1861 -0.6314 -1.3192 0.4339 0.0092 -0.4044 0.6954 0.3026 -0.1953 0.9476 0.061 -0.2114 0.8097 0.3849 0.9976 27.316 -16.7644 46.0074 5 5.4274 -1.1685 3.188 0.3219 -0.665 2.6894 0.3271 -0.0303 -1.0451 0.1816 -0.0846 -0.0484 0.6435 0.3285 -0.2425 0.6062 -0.0046 -0.0191 0.4178 0.0772 0.6547 13.353 -14.1595 45.3911 6 0.8139 0.5634 1.1118 -0.2156 0.9702 2.2455 -0.1136 0.4462 -0.3772 -0.3538 -0.0563 -0.0024 -0.0948 -0.1068 0.1699 0.4217 -0.08 0.0871 0.5762 -0.0456 0.443 2.1651 -0.6254 31.6583 7 10.0769 4.75 -4.5752 25.9587 -6.6464 5.1626 -0.3861 0.8306 0.3306 -0.6622 0.5494 0.6055 -0.0146 -0.5017 -0.1633 0.6533 -0.1018 0.0217 0.6121 -0.0924 0.3905 9.0335 -6.1574 29.3735 8 1.9019 3.6588 -3.6858 7.8197 -0.1001 3.0528 -0.084 -0.4037 -0.4508 0.3469 0.0232 -1.0279 0.5049 0.8939 0.0609 0.6268 0.0718 0.0217 0.5958 -0.0526 0.4696 25.3466 -11.7165 35.4937 9 2.6401 -6.2182 -2.743 16.9558 -4.7019 7.5983 -0.0322 0.501 -0.1031 -0.9415 0.1422 0.3849 0.0311 -0.3127 -0.1099 0.3678 -0.1583 0.0814 0.5045 0.0044 0.2712 27.9988 2.0949 31.805 10 1.0459 3.3719 -1.1214 3.813 -1.9833 7.2065 -0.1297 0.0173 0.5007 0.1249 0.0551 0.4067 -0.8147 -0.4344 0.0747 0.3768 -0.001 -0.007 0.3437 0.0024 0.323 35.2137 8.6303 38.4211 11 3.03 -1.2751 -1.6352 10.9535 -8.0251 11.9111 -0.2749 -0.7035 -0.5146 0.8283 0.1113 -0.0529 -0.1894 -0.1962 0.1637 0.3034 -0.0347 0.0504 0.5158 0.129 0.343 26.7583 -2.717 55.7456 12 4.8218 -4.5048 6.444 6.208 -0.1838 3.3039 0.5238 -0.6608 -0.4699 -0.2143 -0.0353 0.2042 1.0755 -0.3839 -0.4884 0.4346 0.0559 0.0728 0.3124 0.1283 0.3077 29.1939 -8.1179 51.003 13 8.1721 -2.9546 -3.2892 6.3741 -4.1625 8.3088 -0.0043 -0.2701 -0.1473 -0.2198 0.2004 -0.4377 0.437 0.4245 -0.1961 0.2714 -0.0035 0.0582 0.3642 0.0388 0.3831 33.7717 -1.7208 44.9604 14 4.4435 -3.6666 -0.0524 3.9666 1.9051 1.8761 -0.1219 -0.5969 0.145 0.312 0.1972 -0.0828 -0.0408 0.0618 -0.0753 0.4176 -0.007 0.0868 0.5952 0.0476 0.3435 22.8746 2.3729 61.9965 15 35.5535 -6.0181 -6.8367 4.734 -7.8343 11.3828 -0.1517 -0.5633 0.4265 0.3536 -0.0162 -0.1069 -0.6031 -0.0404 0.1679 0.2638 -0.0045 -0.0014 0.3019 -0.0107 0.2721 20.2551 6.9847 54.6431 16 13.9574 5.5815 -0.4042 1.8005 0.6716 -0.563 0.0118 0.0241 -0.1329 -0.0357 -0.0611 0.3368 0.3051 -0.2345 0.0492 0.4179 -0.0512 0.0565 0.621 0.063 0.5931 10.378 -5.9412 53.7999 17 5.3149 1.1968 1.2631 3.1011 0.4087 4.03 -0.0978 -0.1422 0.184 -0.0177 0.042 0.2523 -0.1019 -0.3024 0.0558 0.2583 0.0213 0.0542 0.2576 0.0145 0.2891 6.404 5.3628 49.7897 18 12.0113 10.5994 1.2078 9.222 -0.2689 2.2958 0.0511 0.171 0.0521 -0.1054 -0.0046 0.2794 -0.1486 -0.3954 -0.0466 0.3575 0.0228 0.0212 0.3813 -0.0129 0.3701 -6.6379 -0.0034 43.0695 19 4.0566 -0.1336 -1.5336 0.1271 0.3227 -0.0328 -0.0474 0.7932 -0.2989 -0.1716 0.0625 0.1712 -0.0539 -0.2842 -0.0151 0.3755 -0.0573 0.0323 0.4058 -0.0053 0.4246 0.9447 -4.5075 39.2037 20 3.1838 -1.2873 2.2807 0.15 -0.5139 2.4318 0.1758 -0.5166 -0.8185 -0.1757 0.1648 0.2959 0.7268 -0.3761 -0.3406 0.4287 -0.0034 0.0779 0.3993 0.0309 0.4562 15.6563 -7.3454 45.9921 21 2.3038 2.3599 -3.6109 -2.312 -1.7908 16.9794 0.2231 -0.2164 -0.7045 -0.0715 -0.5003 -0.4018 2.1412 1.1223 0.2771 0.8903 -0.0827 -0.228 0.4644 0.1834 0.6525 45.5411 -16.608 82.0144 22 10.7496 -0.1012 6.2831 -1.2465 1.7715 3.9605 -0.2151 0.613 0.9671 -0.358 -0.1887 -0.0567 -0.6125 -0.1018 0.4039 0.491 0.0447 0.1086 0.4251 0.0884 0.3353 45.0069 -1.7519 79.2839 23 -1.0142 -2.1983 -7.5974 9.307 5.6246 4.4261 0.9144 -0.7805 0.4658 -0.1698 -0.4956 0.191 -0.3635 -0.641 -0.4188 0.4481 -0.0112 0.3036 1.0131 -0.0131 0.3892 35.724 -5.9514 78.7327 24 1.5922 -6.6926 -1.0743 12.8078 1.7703 1.3446 0.0967 0.3435 -0.5833 -0.1377 -0.1966 0.9085 0.3859 -0.7877 0.0999 0.5216 -0.1344 0.0683 0.666 0.0423 0.3813 38.6206 -20.0307 71.8105 25 1.6262 -0.2032 -1.8881 1.6425 1.2038 2.3766 0.06 0.1075 -0.0095 -0.1337 0.2915 -0.3013 0.3397 0.1754 -0.3514 0.7612 -0.0415 -0.0096 0.4024 0.0292 0.4798 43.4242 -27.7064 75.7612 26 -0.6352 4.166 3.2784 4.1655 4.7255 9.98 0.3408 0.0285 -0.6439 -0.068 0.1657 0.5638 0.3732 -0.8553 -0.5065 0.6898 -0.1553 0.0765 0.6939 0.2225 0.7412 32.9945 -22.4822 95.0706 27 3.7305 1.6736 0.2818 3.8043 2.6463 3.3719 -0.0258 0.1901 -0.1733 -0.2458 0.185 0.2588 0.09 -1.1067 -0.1593 0.6386 -0.0669 0.1294 1.0301 0.2787 0.3551 27.4365 -10.2014 94.9415 28 2.604 -3.8013 3.3955 4.3628 -3.5253 6.2355 0.2864 0.0342 -0.6133 -0.3059 -0.0562 1.3425 -0.3161 0.1417 -0.2302 0.6824 -0.4358 0.0244 1.0693 0.0937 0.8631 28.8088 -20.0942 80.349 29 12.215 4.0222 5.0651 4.9305 2.9373 6.955 0.032 -0.0339 -0.0144 -0.8581 0.1197 1.3957 -0.0861 -0.6537 -0.1517 0.4787 0.0197 0.0239 0.8441 0.0838 0.422 29.6126 -8.006 70.4146 30 7.3345 -0.7509 1.8133 1.0731 -1.5038 2.1336 -0.1056 -0.4752 0.5071 -0.033 0.1408 0.2575 -0.4664 -0.3397 -0.0352 0.5975 0.0647 0.0407 0.492 0.0765 0.3119 37.5464 -0.5853 64.3377 31 11.2724 -9.2312 1.5024 7.7141 -1.8196 4.1295 0.0637 0.1035 -0.0974 0.3151 -0.0871 -0.059 0.2709 0.6918 0.0235 0.4191 0.0196 0.0391 0.4291 -0.035 0.228 53.537 -14.246 73.2756 32 5.006 -2.0075 -5.1828 5.1157 1.8245 7.8568 0.0782 -0.0197 -0.1183 0.121 0.0327 -0.1819 0.5691 0.3047 -0.111 0.5495 0.039 0.0082 0.3715 -0.023 0.2119 48.3711 -17.8687 69.0737 33 1.8447 -5.7012 4.1588 4.3611 -4.7577 6.4014 0.0139 0.1928 -0.219 -0.1197 0.1786 0.1075 -0.0507 -0.3328 -0.1925 0.3588 0.0308 0.1219 0.5065 0.0228 0.2613 43.0472 -10.8925 65.6241 34 7.4184 2.2165 0.9918 8.2337 1.818 6.4679 -0.0027 -0.0994 0.5444 0.253 0.0918 -0.5797 -0.3062 0.535 -0.0891 0.3986 0.0396 0.0691 0.4611 -0.0251 0.2119 60.0763 -9.7473 77.6686 35 3.6235 -7.3959 -2.9292 13.823 -3.3212 25.6481 0.2133 -0.452 0.549 0.3309 0.0683 -0.8534 -0.9625 0.7308 -0.2816 0.4225 -0.0105 0.1283 0.3866 0.0283 0.2003 52.2447 -4.9902 79.8522 36 -0.2622 -0.0442 -0.3632 -1.3496 1.0508 -2.9782 -0.0366 -0.1938 -0.3989 0.238 0.0888 -0.0966 0.3479 -0.2519 -0.0522 0.7553 0.0267 0.036 0.5943 0.0644 0.5905 48.2224 -18.6592 91.5571 37 4.1474 1.1058 -0.7696 4.4173 1.0032 3.9837 0.1055 -0.5472 0.1186 0.3458 0.1052 -0.2695 -0.3476 0.2817 -0.2107 0.4697 0.0157 0.091 0.3937 -0.0132 0.2412 48.922 -6.9034 93.1376 38 0.357 -0.5552 2.81 2.4593 -1.3685 6.0922 -0.035 -0.1836 0.1741 0.3052 0.3284 0.4788 -0.5387 -1.005 -0.2933 0.4727 0.0866 0.1919 0.4209 0.1105 0.3437 40.6723 -6.2326 93.195 39 3.9427 1.5428 -1.5821 1.1874 -1.6872 3.0462 0.2116 -0.4747 0.0537 0.5277 0.1484 0.0066 -0.1235 -0.2806 -0.36 0.6574 0.0576 0.1054 0.5124 0.059 0.2595 38.0685 -15.0171 106.9402 40 0.9366 -0.2589 -0.9878 1.257 -0.3797 2.3254 0.024 0.0051 -0.3095 0.1526 0.1477 0.2597 0.2524 -0.289 -0.1717 0.462 -0.0651 0.0389 0.4716 0.0999 0.3332 38.3068 -17.7906 89.877
精密化 TLSグループ 大きな表を表示 (5 x 40) 大きな表を隠す ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A319 - 324 2 X-RAY DIFFRACTION 2 A325 - 335 3 X-RAY DIFFRACTION 3 A336 - 347 4 X-RAY DIFFRACTION 4 A348 - 352 5 X-RAY DIFFRACTION 5 A353 - 374 6 X-RAY DIFFRACTION 6 A375 - 394 7 X-RAY DIFFRACTION 7 A395 - 400 8 X-RAY DIFFRACTION 8 A401 - 417 9 X-RAY DIFFRACTION 9 A418 - 429 10 X-RAY DIFFRACTION 10 A430 - 444 11 X-RAY DIFFRACTION 11 A445 - 456 12 X-RAY DIFFRACTION 12 A457 - 462 13 X-RAY DIFFRACTION 13 A463 - 474 14 X-RAY DIFFRACTION 14 A475 - 488 15 X-RAY DIFFRACTION 15 A489 - 494 16 X-RAY DIFFRACTION 16 A495 - 503 17 X-RAY DIFFRACTION 17 A504 - 535 18 X-RAY DIFFRACTION 18 A536 - 547 19 X-RAY DIFFRACTION 19 A548 - 562 20 X-RAY DIFFRACTION 20 A563 - 574 21 X-RAY DIFFRACTION 21 B319 - 325 22 X-RAY DIFFRACTION 22 B326 - 331 23 X-RAY DIFFRACTION 23 B332 - 339 24 X-RAY DIFFRACTION 24 B340 - 349 25 X-RAY DIFFRACTION 25 B350 - 365 26 X-RAY DIFFRACTION 26 B366 - 380 27 X-RAY DIFFRACTION 27 B381 - 396 28 X-RAY DIFFRACTION 28 B397 - 415 29 X-RAY DIFFRACTION 29 B416 - 429 30 X-RAY DIFFRACTION 30 B430 - 445 31 X-RAY DIFFRACTION 31 B446 - 454 32 X-RAY DIFFRACTION 32 B455 - 464 33 X-RAY DIFFRACTION 33 B465 - 475 34 X-RAY DIFFRACTION 34 B476 - 488 35 X-RAY DIFFRACTION 35 B489 - 494 36 X-RAY DIFFRACTION 36 B495 - 506 37 X-RAY DIFFRACTION 37 B507 - 525 38 X-RAY DIFFRACTION 38 B526 - 538 39 X-RAY DIFFRACTION 39 B539 - 548 40 X-RAY DIFFRACTION 40 B549 - 574