Software Name Version Classification PHENIX(1.20.1_4487: ???)refinement Aimlessdata scaling XDSdata reduction PHASERphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENT / Resolution : 1.68→49.53 Å / SU ML : 0.24 / Cross valid method : FREE R-VALUE / σ(F) : 2.01 / Phase error : 30.16 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.2403 2639 4.89 % Rwork 0.1981 - - obs 0.2001 53932 97.44 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.1 Å / Solvent model : FLAT BULK SOLVENT MODELRefinement step Cycle : LAST / Resolution : 1.68→49.53 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 3352 0 104 411 3867
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_dihedral_angle_d14.581 1290 X-RAY DIFFRACTION f_chiral_restr0.091 536 X-RAY DIFFRACTION f_plane_restr0.013 621
LS refinement shell Show large table (7 x 19) Hide large table Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.68-1.71 0.4079 136 0.3599 2674 X-RAY DIFFRACTION 98 1.71-1.74 0.3995 125 0.331 2675 X-RAY DIFFRACTION 98 1.74-1.78 0.3162 161 0.3073 2668 X-RAY DIFFRACTION 99 1.78-1.82 0.3044 146 0.2937 2682 X-RAY DIFFRACTION 98 1.82-1.86 0.3009 158 0.2631 2677 X-RAY DIFFRACTION 98 1.86-1.91 0.2987 135 0.2624 2711 X-RAY DIFFRACTION 99 1.91-1.96 0.3055 125 0.244 2680 X-RAY DIFFRACTION 98 1.96-2.02 0.2871 146 0.2219 2600 X-RAY DIFFRACTION 94 2.02-2.08 0.2707 147 0.2111 2698 X-RAY DIFFRACTION 99 2.08-2.16 0.2533 145 0.207 2706 X-RAY DIFFRACTION 99 2.16-2.24 0.2563 122 0.2062 2735 X-RAY DIFFRACTION 99 2.24-2.34 0.2692 133 0.2063 2723 X-RAY DIFFRACTION 99 2.34-2.47 0.2799 111 0.2093 2778 X-RAY DIFFRACTION 99 2.47-2.62 0.2465 137 0.2027 2736 X-RAY DIFFRACTION 98 2.62-2.82 0.2366 149 0.2004 2661 X-RAY DIFFRACTION 97 2.82-3.11 0.2501 143 0.1932 2664 X-RAY DIFFRACTION 96 3.11-3.56 0.2166 129 0.1706 2765 X-RAY DIFFRACTION 97 3.56-4.48 0.1911 135 0.154 2743 X-RAY DIFFRACTION 96 4.48-49.53 0.2008 156 0.1805 2717 X-RAY DIFFRACTION 92
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 31) Hide large table 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 4.4525 5.2529 -1.9805 6.1934 -2.09 2.4644 -0.4499 -0.3071 0.8311 -0.2153 0.4117 1.6039 -0.1778 -0.7855 -0.0858 0.2854 0.0226 -0.0125 0.3659 0.0552 0.4747 10.0966 12.3485 -29.567 2 9.6579 -0.0303 0.9886 5.715 -2.0213 2.4121 0.2915 -0.4772 0.0338 1.0177 -0.5477 -0.3731 -0.5544 0.3285 0.2082 0.2806 -0.0411 -0.0482 0.2212 -0.0388 0.2123 23.6169 21.1086 -28.9587 3 4.7362 -0.3021 -2.6726 6.6742 -2.0919 7.0406 -0.0218 0.2073 -0.1497 0.0341 0.2036 0.4895 0.3836 -0.6009 -0.1482 0.1805 -0.0252 -0.0277 0.2272 -0.0186 0.2033 16.2669 6.1777 -28.199 4 1.7834 1.8277 -1.9512 3.9407 -4.3388 4.6015 -0.2114 -0.0451 -0.1779 -0.6265 -0.3916 -0.5087 1.1666 1.2793 0.4631 0.342 0.0102 0.0075 0.2709 -0.014 0.2011 25.1256 7.9864 -36.0151 5 8.2688 3.1202 -1.8073 5.3782 -4.455 6.7852 -0.1634 0.1771 -0.0942 0.6491 -0.3244 -1.398 0.1947 0.4247 0.6038 0.3028 0.0021 -0.0801 0.2776 0.0526 0.3704 30.087 6.3766 -26.0485 6 3.501 0.8753 -5.2207 8.6016 -2.0002 7.8879 -0.1363 -0.3489 -0.0173 0.9538 -0.1971 -0.0475 -0.2845 -0.0344 0.2522 0.3588 0.0018 -0.0616 0.2975 -0.0041 0.1494 20.9812 11.7686 -19.9211 7 4.1159 2.0302 -5.5869 8.8631 -2.7705 7.9351 0.0287 0.1607 0.3718 0.6544 0.0182 -0.0125 -0.5386 -0.1671 0.0141 0.343 -0.0187 -0.0381 0.3003 0.0273 0.2085 21.1567 14.6582 -23.5581 8 9.8597 2.4585 6.9623 6.5109 0.6532 5.0364 -0.3821 0.4328 -0.2072 0.0343 -0.0525 -1.177 0.0659 0.789 0.5632 0.2192 0.002 -0.0175 0.3496 0.0617 0.4376 33.2912 19.0371 -34.4194 9 2.7004 -0.3321 0.1726 3.4429 -1.0066 0.4401 0.0447 -0.0709 -0.3532 0.0356 0.1278 0.2826 0.0054 0.0245 -0.1641 0.2306 -0.0057 -0.017 0.2845 -0.0373 0.0996 24.1826 -5.8726 -25.8096 10 0.353 -0.4672 -0.0662 1.1256 -0.9103 2.3379 -0.3037 0.0706 -1.0052 0.0312 0.3818 -2.7042 -0.2114 0.8612 -0.0094 0.2333 -0.0076 0.0542 0.3715 -0.0696 0.6063 32.7014 -14.0396 -0.7747 11 0.3862 -0.4547 0.7513 7.004 3.3031 3.0441 0.1632 0.0057 -0.1951 0.6216 -0.0984 -0.3938 0.2827 0.0643 -0.072 0.2158 0.0145 -0.0004 0.2322 0.0292 0.2027 23.7231 -16.8987 1.9187 12 4.3001 4.759 5.6446 7.6475 7.0046 8.2768 -0.2973 0.3574 0.1379 -0.5822 0.0528 0.3508 -0.4749 0.117 0.2509 0.1855 0.0063 0.0051 0.2915 -0.0308 0.1862 19.4927 -11.4596 -8.4103 13 6.2206 -0.0979 -4.0897 6.0408 0.1934 6.3684 0.031 -0.0759 -0.0353 0.1032 -0.4618 0.2663 -0.0923 -1.1013 0.5786 0.1638 0.0418 0.0178 0.146 -0.0066 0.1383 19.2703 -5.9506 3.6804 14 5.7375 5.5415 0.7924 6.2005 1.5646 6.4691 -0.3714 0.4861 0.4623 0.1804 0.428 2.022 -0.5863 -0.5428 0.0329 0.1888 0.0205 0.0231 0.3496 0.0386 0.5051 9.6393 -9.6662 0.6212 15 2.2961 3.0419 3.3791 7.9783 2.6567 8.9231 -0.035 -0.586 -0.0598 0.6923 -0.1415 -0.0683 0.3109 -0.1451 0.1169 0.2527 0.0328 0.0095 0.2791 -0.0008 0.2016 21.8236 -14.9026 7.2368 16 6.1963 2.3352 -4.3249 6.8049 -0.5826 3.2839 0.2528 0.1559 0.2052 -0.2258 -0.1867 1.5649 -0.4708 -1.0894 -0.2167 0.1429 0.0149 -0.011 0.4824 -0.0812 0.4427 9.8481 -20.8085 -5.7769 17 1.1145 0.3212 0.0538 1.6409 0.932 0.6687 0.0304 0.0331 0.1964 0.0509 0.0032 -0.0421 0.008 -0.1841 -0.0593 0.1509 0.0083 0.0212 0.236 0.0066 0.1661 18.5234 4.1647 2.9029 18 9.3727 -5.5139 -2.6276 3.3301 1.4579 2.4244 0.4518 0.4218 -0.2448 -0.8012 -0.4007 0.6431 0.0443 -0.3859 -0.1781 0.2939 0.0093 -0.0399 0.2774 0.0282 0.3174 17.6373 -17.6616 -28.3371 19 6.3192 2.0144 1.1952 2.821 -0.29 1.8402 -0.041 0.0914 -0.6763 -0.1016 0.1114 -0.6406 -0.0713 0.4638 -0.1498 0.207 0.0412 0.0013 0.3642 -0.0629 0.3393 33.1154 -19.2818 -28.2937 20 4.9296 -1.2987 3.8241 4.0477 -1.2842 6.8285 -0.0083 -0.3048 -0.4272 -0.3339 0.1677 0.4392 -0.2061 -0.3708 -0.1226 0.183 -0.005 0.0081 0.3054 -0.0097 0.2187 21.0069 -9.3694 -28.5237 21 2.2817 -2.8447 0.9707 5.3867 -4.9793 7.1405 -0.4028 -0.5433 0.2673 0.4758 0.2664 -0.1606 -0.7889 -0.018 0.0664 0.2493 0.0294 0.0054 0.3307 -0.0655 0.2094 28.3997 -6.5224 -21.5728 22 9.3325 -3.3179 3.82 3.543 -1.7033 5.3935 0.0706 0.1676 0.6001 -0.0938 -0.3832 -0.7685 -0.6418 0.5513 0.5542 0.3743 -0.0774 0.0353 0.3261 0.0101 0.3506 32.8543 -3.3103 -31.0903 23 4.0368 3.4899 5.0102 6.9781 1.4394 9.1408 -0.2261 0.5027 0.0827 -0.7824 0.0312 -0.2503 -0.2754 0.7769 0.1109 0.2977 -0.0118 0.0478 0.303 -0.0427 0.2296 28.0389 -13.4455 -35.6825 24 5.5122 -4.2089 -0.4094 5.1364 -0.6331 3.1384 -0.0705 0.0377 0.037 -0.1067 0.0653 -0.3749 -0.3285 0.5758 0.0327 0.1694 -0.0617 0.0196 0.2684 -0.0241 0.2226 32.8799 -12.5727 -22.9175 25 3.3015 3.3618 -1.0077 7.6852 -3.9969 3.1104 -0.1871 0.1276 0.1997 -0.3474 0.1809 0.1538 -0.0029 -0.0631 -0.0382 0.203 0.0223 0.0074 0.2418 -0.0038 0.1671 19.7961 14.0551 -35.7373 26 2.1928 2.615 -0.8673 3.6853 0.0463 2.6762 0.1338 0.1698 0.5131 -0.4379 -0.006 -0.132 -0.1435 0.0024 -0.1181 0.2392 0.01 -0.0054 0.1835 0.0339 0.1648 18.3838 14.7267 -1.175 27 5.1321 -2.0842 -3.3764 4.804 3.2694 6.4324 -0.1329 -0.561 -0.0872 0.2743 0.0757 0.0196 0.5635 0.2844 0.0728 0.1383 0.021 -0.0214 0.2486 0.0388 0.1761 14.896 6.2405 5.9669 28 7.9112 -2.611 -2.4633 6.5886 2.2014 4.3721 0.2203 0.4132 -0.5201 -0.435 -0.4522 0.9597 0.244 -0.6838 0.2972 0.2755 -0.0321 -0.0611 0.1944 0.0281 0.2281 9.8516 1.5601 -2.2299 29 4.6369 4.2598 -3.9011 5.2549 -1.878 6.0473 -0.1169 -0.177 0.2284 -0.7026 0.0132 0.1002 -0.0883 0.1247 0.0587 0.3255 0.0462 -0.0414 0.2517 0.016 0.2034 14.7332 11.7049 -7.1614 30 4.4194 -0.5634 5.7096 5.3894 -0.0778 7.3768 -0.0219 -0.2776 -0.7427 0.0916 0.5377 0.6375 0.7258 -0.8814 -0.4841 0.1552 -0.0036 -0.0281 0.3884 0.0471 0.4333 2.1072 11.5942 6.4518 31 2.2705 0.2495 -0.2104 6.0687 2.8877 1.4652 0.0214 0.123 -0.0557 -0.1563 0.1161 -0.2279 -0.0111 0.0063 -0.1623 0.144 0.0491 -0.0499 0.2177 0.0543 0.04 21.0307 -6.7354 -2.6875
Refinement TLS group Show large table (4 x 31) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 1 through 7 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 8 through 25 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 26 through 39 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 40 through 52 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 53 through 66 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 67 through 75 )7 X-RAY DIFFRACTION 7 chain 'A' and (resid 76 through 82 )8 X-RAY DIFFRACTION 8 chain 'A' and (resid 83 through 91 )9 X-RAY DIFFRACTION 9 chain 'A' and (resid 92 through 113 )10 X-RAY DIFFRACTION 10 chain 'B' and (resid 1 through 7 )11 X-RAY DIFFRACTION 11 chain 'B' and (resid 8 through 32 )12 X-RAY DIFFRACTION 12 chain 'B' and (resid 33 through 45 )13 X-RAY DIFFRACTION 13 chain 'B' and (resid 46 through 56 )14 X-RAY DIFFRACTION 14 chain 'B' and (resid 57 through 66 )15 X-RAY DIFFRACTION 15 chain 'B' and (resid 67 through 82 )16 X-RAY DIFFRACTION 16 chain 'B'