ソフトウェア 名称 バージョン 分類 PHENIX(1.10_2155: ???)精密化 DENZOデータ削減 SCALEPACKデータスケーリング HKL-3000位相決定
精密化 構造決定の手法 : 単波長異常分散 / 解像度 : 2.255→46.423 Å / SU ML : 0.3 / 交差検証法 : FREE R-VALUE / σ(F) : 1.35 / 位相誤差 : 24.3 / 立体化学のターゲット値 : MLRfactor 反射数 %反射 Rfree 0.2198 3898 5.59 % Rwork 0.1729 - - obs 0.1756 69701 99.29 %
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精密化ステップ サイクル : LAST / 解像度 : 2.255→46.423 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 4550 0 0 169 4719
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.007 4628 X-RAY DIFFRACTION f_angle_d0.864 6304 X-RAY DIFFRACTION f_dihedral_angle_d14.095 2711 X-RAY DIFFRACTION f_chiral_restr0.054 742 X-RAY DIFFRACTION f_plane_restr0.005 813
LS精密化 シェル 大きな表を表示 (7 x 28) 大きな表を隠す 解像度 (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)2.2552-2.2827 0.2832 107 0.2608 1985 X-RAY DIFFRACTION 82 2.2827-2.3116 0.2918 135 0.2513 2379 X-RAY DIFFRACTION 100 2.3116-2.342 0.2742 133 0.251 2351 X-RAY DIFFRACTION 100 2.342-2.3741 0.2818 138 0.2378 2358 X-RAY DIFFRACTION 100 2.3741-2.408 0.3011 146 0.2387 2382 X-RAY DIFFRACTION 100 2.408-2.444 0.3053 146 0.2389 2335 X-RAY DIFFRACTION 100 2.444-2.4822 0.2937 147 0.216 2380 X-RAY DIFFRACTION 100 2.4822-2.5228 0.2752 124 0.2153 2368 X-RAY DIFFRACTION 100 2.5228-2.5663 0.3016 146 0.2078 2353 X-RAY DIFFRACTION 100 2.5663-2.613 0.2849 135 0.2073 2407 X-RAY DIFFRACTION 100 2.613-2.6633 0.2765 127 0.2028 2332 X-RAY DIFFRACTION 100 2.6633-2.7176 0.2653 146 0.1952 2403 X-RAY DIFFRACTION 100 2.7176-2.7767 0.271 165 0.1911 2278 X-RAY DIFFRACTION 100 2.7767-2.8413 0.2474 119 0.1831 2455 X-RAY DIFFRACTION 100 2.8413-2.9123 0.2093 141 0.1734 2339 X-RAY DIFFRACTION 100 2.9123-2.9911 0.2732 148 0.1783 2403 X-RAY DIFFRACTION 100 2.9911-3.0791 0.2556 154 0.1809 2289 X-RAY DIFFRACTION 100 3.0791-3.1784 0.1937 133 0.1704 2390 X-RAY DIFFRACTION 100 3.1784-3.292 0.2472 127 0.1642 2388 X-RAY DIFFRACTION 100 3.292-3.4238 0.2083 142 0.1604 2360 X-RAY DIFFRACTION 100 3.4238-3.5795 0.1955 141 0.1606 2360 X-RAY DIFFRACTION 100 3.5795-3.7682 0.2117 151 0.1461 2352 X-RAY DIFFRACTION 100 3.7682-4.0041 0.1826 128 0.1526 2359 X-RAY DIFFRACTION 100 4.0041-4.3131 0.2189 149 0.1458 2371 X-RAY DIFFRACTION 100 4.3131-4.7467 0.1653 151 0.142 2325 X-RAY DIFFRACTION 100 4.7467-5.4327 0.2264 134 0.1599 2387 X-RAY DIFFRACTION 100 5.4327-6.8411 0.1875 133 0.2007 2361 X-RAY DIFFRACTION 100 6.8411-46.4329 0.1982 152 0.1676 2353 X-RAY DIFFRACTION 100
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 41) 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 2.8631 -2.7421 1.3382 3.4063 -2.516 2.7153 0.0936 0.3093 0.5461 0.3274 0.5148 0.2381 -0.8074 -0.8846 -0.566 0.5749 0.1237 -0.0212 0.5393 0.0663 0.5059 8.6159 59.0743 57.5834 2 4.7795 -1.2065 4.4204 5.5231 -5.1977 7.3702 0.3098 0.7763 -0.4296 0.1504 -0.6497 0.2108 0.1473 0.4874 0.3757 0.4025 -0.0012 0.0338 0.5186 -0.0102 0.4769 25.1062 43.3628 66.0064 3 3.9132 -0.2126 -1.2123 8.9124 -0.698 7.1625 -0.3906 0.0357 -0.7143 0.2263 0.4844 0.1789 0.6163 -0.0702 -0.0891 0.4568 -0.0416 -0.0084 0.4103 0.036 0.3788 17.6964 32.5679 72.5495 4 3.7742 -3.367 -3.4685 9.3728 4.0267 3.818 0.3243 0.3329 -0.835 -0.4793 0.1144 0.8245 0.6371 -0.6569 -0.2245 0.6286 -0.1135 -0.1757 0.6064 0.0691 0.5921 10.5816 31.2855 66.944 5 6.2435 0.3664 -3.215 7.3453 -2.3494 2.5924 -0.0818 0.402 -0.9734 -1.2613 0.4098 0.3849 1.5122 -0.4854 0.0926 0.8062 -0.0673 -0.0619 0.5273 -0.113 0.818 17.1009 23.9451 67.6657 6 5.8422 -3.6944 -4.0383 2.2722 2.6106 3.6411 0.1994 1.0313 -1.5252 0.8517 -0.73 3.4173 0.3616 -1.1411 0.4641 0.5899 -0.0837 -0.0427 0.7937 0.1492 1.2193 5.7351 32.3234 79.578 7 9.5086 -5.887 -1.6738 7.1681 -0.0355 2.7666 0.6456 -0.5709 -1.0213 -0.1104 -0.2882 0.651 0.3641 0.0091 -0.371 0.5952 -0.0825 -0.0829 0.5046 0.1518 0.5351 17.945 27.245 82.2016 8 6.2552 -4.1997 2.668 8.2339 -3.8514 5.525 -0.0037 -0.1943 -0.2479 0.3579 0.1654 0.4927 -0.1632 -0.2055 -0.1395 0.3804 -0.0346 -0.0161 0.2539 -0.039 0.3255 14.4729 41.8023 68.7568 9 3.067 -4.9285 -1.3536 8.3884 -0.2888 8.3821 0.0178 0.9916 -0.4409 -0.9369 0.0801 0.0747 0.3969 0.4389 -0.1242 0.529 -0.0386 0.0002 0.3594 -0.0164 0.3801 18.2125 36.9287 61.9539 10 4.4119 -0.6238 0.8486 1.9168 -0.7197 2.1173 -0.2807 -0.8401 -0.9264 0.0231 0.808 0.4376 0.5505 -0.9185 -0.3295 0.7127 -0.0584 0.0616 0.5456 0.081 0.6304 17.8245 45.8546 78.2021 11 4.36 -0.629 -1.2337 6.8577 -5.0888 4.5847 0.2618 0.4868 0.1871 -0.1418 0.0928 -0.2849 0.4514 0.3261 -0.1707 0.4441 0.0071 0.0731 0.4877 -0.0197 0.3879 21.6067 60.8393 61.7637 12 4.5887 1.2035 -0.3455 8.4793 -2.2451 3.8038 0.2531 0.3177 0.4221 -0.2729 -0.0081 0.0216 -0.08 0.1964 -0.2688 0.4493 0.0843 0.0277 0.341 -0.0454 0.3433 11.8472 72.9651 61.5766 13 2.7685 4.2494 4.3253 8.5835 4.8547 9.3928 -0.4165 -0.1048 0.1196 0.1843 0.2942 0.2697 -0.6325 -0.0603 0.1299 0.5129 0.0594 0.0364 0.3407 0.0109 0.2824 11.704 74.5287 70.4211 14 3.0834 -0.1924 -0.3894 2.5649 -0.8558 2.493 0.533 0.0631 1.2848 0.5834 -0.2129 0.4541 -0.9471 -0.0876 -0.2888 0.7007 0.0357 0.1328 0.4096 -0.0152 0.5966 9.153 78.8272 65.055 15 4.709 4.2928 -6.0029 4.2084 -5.3057 7.3642 0.0263 0.6601 0.1073 -0.4808 0.0817 0.5061 -0.9169 -0.6846 -0.2155 0.6327 0.1129 -0.071 0.4727 0.0514 0.6018 5.3148 79.022 54.6847 16 2.6762 0.1457 -0.1624 4.8986 -4.0525 3.5738 -0.1933 -0.0619 -0.221 -0.1953 0.3647 0.712 0.2087 -0.0497 -0.1146 0.58 0.0878 0.0457 0.3652 -0.0293 0.4145 9.4122 63.7227 68.1925 17 3.2168 3.2297 -3.1942 8.469 -7.7694 7.7291 -0.188 -0.1919 -0.2166 -0.653 0.2231 0.0562 0.6996 -0.1003 0.3063 0.5286 0.0656 0.0913 0.3269 -0.0262 0.3678 12.9198 61.9464 67.5573 18 1.819 -0.293 1.4667 4.6504 -5.6611 8.4634 0.017 0.3531 0.0434 -0.3217 0.1142 0.3547 -0.6918 -0.0728 -0.2361 0.7948 0.1094 0.006 0.4077 -0.0475 0.3644 15.8146 69.2019 56.3627 19 5.5391 0.311 -2.8223 6.1286 5.9995 7.9971 -0.3786 -2.6729 -0.1612 2.1004 1.2539 -0.8787 -1.3002 1.128 -0.702 0.7608 -0.0756 0.0032 0.7054 -0.0219 0.3765 16.4039 57.5912 81.7383 20 3.1851 4.08 -1.9195 8.4037 -5.4695 3.5393 -0.275 -0.4967 0.3503 0.5845 -0.3847 -0.659 -0.7525 0.6994 0.4974 0.518 0.0367 -0.0636 0.4257 0.0228 0.5532 20.8276 69.3506 67.491 21 0.836 -2.0674 0.8957 4.8492 -2.1555 0.9536 -0.425 2.1448 1.8219 0.4795 0.293 -0.9235 -1.5894 0.9531 0.5289 0.9496 -0.3039 0.0605 0.9317 0.299 0.5587 26.9168 62.8009 51.1666 22 3.1776 1.6708 -2.2106 5.6149 -5.7103 5.8823 -0.1838 -0.3785 -1.0314 0.003 -0.9028 -0.5593 -0.3 -0.5074 0.8176 0.4173 -0.0486 -0.0005 0.4445 0.0453 0.5064 24.4317 52.5951 72.6215 23 6.9558 1.3941 3.7513 2.1306 8.1556 8.3696 2.1686 -2.9649 -1.6306 2.5198 0.3345 0.2258 3.3561 0.3403 -1.2416 1.3675 -0.2555 -0.1092 1.1512 0.0546 0.7356 28.4843 50.8514 89.899 24 6.4414 -0.0263 2.7947 5.5133 -0.0958 4.1347 0.3324 -0.1547 -0.0145 0.5018 0.0467 -1.0644 0.4649 0.2163 -0.3916 0.3663 -0.0245 -0.1026 0.4777 -0.0837 0.6402 42.0072 55.7874 75.8063 25 7.3442 -4.5788 3.487 9.538 -6.1245 9.7132 -0.3276 -1.6539 0.6664 0.9776 0.6352 -0.6523 -0.8747 0.4922 -0.2078 0.5611 -0.0796 -0.0109 0.7511 -0.1784 0.5169 39.0278 58.6168 87.5818 26 1.8218 0.7454 1.034 3.3178 3.9241 5.1793 0.7412 -0.8229 -0.7464 1.4574 0.5637 -1.4388 0.9593 -0.6443 -0.7592 0.7202 0.1231 -0.4938 0.9178 0.102 1.2526 44.9403 45.74 83.7173 27 4.8909 -0.2088 -0.3338 6.1306 -3.6372 6.0546 0.2377 0.1371 -0.1999 -0.4515 0.5029 -0.6504 0.9589 0.5625 -0.3691 0.2823 -0.0759 -0.0041 0.4963 -0.0205 0.599 38.056 54.5769 68.1972 28 6.6153 1.5275 -2.1344 5.4945 -2.0498 6.3103 0.0818 -0.4366 -0.7826 0.3324 -0.2823 -0.6745 0.1182 0.228 0.1759 0.3893 -0.0339 -0.1491 0.3239 -0.0279 0.5492 32.7598 51.5444 73.3833 29 6.9077 1.8452 3.9151 8.3725 -2.3437 7.2349 -0.1124 -0.0331 1.0036 0.4562 0.0435 -0.4669 -0.9673 1.3665 -0.1483 0.6959 -0.2071 0.1709 0.641 -0.0209 0.703 33.4835 67.9367 59.9273 30 4.8177 3.2609 -4.7374 3.6553 -3.7544 4.2435 -0.0059 -0.2352 1.0698 0.8847 0.5802 -0.0193 0.0562 0.0746 -0.5205 0.5526 0.0226 -0.1106 0.4617 -0.0339 0.5287 30.6492 60.1147 75.7712 31 6.761 0.729 2.4111 9.0241 -0.2761 2.1164 -0.4608 0.2532 -0.1879 0.088 -0.0643 -0.7746 0.1361 1.2659 0.4853 0.4067 0.0377 -0.0416 0.57 0.0093 0.6083 34.0677 43.7318 67.6533 32 5.1811 -5.438 2.5421 6.1115 -3.4641 2.9081 -0.1894 -0.2162 0.6927 0.4551 0.1007 -0.5026 -1.4038 -0.3631 0.0807 0.5339 0.039 -0.0097 0.3914 0.0178 0.3911 17.2546 53.4495 56.4472 33 3.9696 -1.5486 -3.881 5.8878 0.8829 3.9485 -0.4859 1.7413 0.3763 -0.4237 -0.5461 0.7807 -2.3414 -2.468 0.8937 1.0914 0.1147 -0.1914 1.0797 -0.1738 0.6587 6.8582 53.8708 41.0912 34 3.7022 2.8048 -1.6138 3.3807 0.2047 5.052 -0.5836 0.6368 -0.0411 -0.9586 0.468 -0.326 -1.9677 0.689 -0.122 0.9738 -0.1831 0.1871 0.7689 -0.1203 0.4213 28.2336 54.5477 41.729 35 6.7728 0.2386 -0.1888 5.0886 -1.0786 9.5232 0.0101 0.2575 0.2731 -0.9183 -0.0616 -0.1559 -0.5472 0.1617 0.0777 0.7075 -0.0297 0.0775 0.4887 -0.1249 0.3816 22.8745 48.3016 38.067 36 7.1183 1.3198 1.75 2.2501 2.7458 4.171 -0.1496 1.4635 1.5544 -1.7429 -0.4197 0.2438 -3.6353 -0.383 0.0881 2.1115 0.1019 0.2115 0.9729 0.2679 0.5285 19.5275 60.9883 32.3865 37 3.9502 0.0512 0.1073 5.0944 -0.8488 5.741 -0.0548 0.5952 0.2712 -0.4074 0.0294 -0.734 -1.5322 0.9919 -0.0458 0.6774 -0.0824 0.1364 0.5808 -0.1001 0.368 29.4457 51.7238 48.6821 38 3.7516 0.121 0.2396 4.1948 -0.8194 4.5549 0.4899 0.2007 0.0397 -0.9877 -0.0506 -0.3338 -0.3718 0.2622 -0.2076 0.6814 -0.0189 0.1498 0.371 -0.0955 0.3309 26.7426 51.2428 51.3415 39 3.4556 1.293 0.8706 2.5642 -3.3995 9.038 0.574 0.6812 0.5594 -1.3877 -0.1564 0.435 -1.1043 -0.6091 -0.0958 1.1425 0.2482 -0.0454 0.5556 -0.0083 0.3826 16.1706 57.9771 46.3319 40 5.3821 -0.2614 -4.142 3.2815 -0.6073 3.4409 0.6233 1.0336 -0.0117 -0.8681 0.1537 -1.0465 0.4041 0.576 -0.6172 0.6589 0.0304 0.1975 0.5978 -0.1231 0.6528 32.9302 38.531 57.4526 41 2.2925 -1.6955 3.1164 4.3407 -0.9212 5.9877 -0.4218 -0.2431 -0.4658 -0.5748 0.4507 0.2177 -0.1246 -0.2115 -0.1006 0.606 -0.0584 -0.0032 0.4455 -0.0586 0.3248 19.0924 45.8769 49.0651
精密化 TLSグループ 大きな表を表示 (4 x 41) 大きな表を隠す ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 12 through 18 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 19 through 25 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 26 through 50 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 51 through 65 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 66 through 73 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 74 through 90 )7 X-RAY DIFFRACTION 7 chain 'A' and (resid 91 through 107 )8 X-RAY DIFFRACTION 8 chain 'A' and (resid 108 through 158 )9 X-RAY DIFFRACTION 9 chain 'A' and (resid 159 through 179 )10 X-RAY DIFFRACTION 10 chain 'B' and (resid 12 through 17 )11 X-RAY DIFFRACTION 11 chain 'B' and (resid 18 through 25 )12 X-RAY DIFFRACTION 12 chain 'B' and (resid 26 through 50 )13 X-RAY DIFFRACTION 13 chain 'B' and (resid 51 through 65 )14 X-RAY DIFFRACTION 14 chain 'B' and (resid 66 through 90 )15 X-RAY DIFFRACTION 15 chain 'B' and (resid 91 through 107 )16 X-RAY DIFFRACTION 16 chain 'B'