Software Name Version Classification PHENIX1.9_1692refinement HKL-2000data reduction HKL-2000data scaling PHASERphasing
Refinement Resolution : 3.3→29.752 Å / SU ML : 0.25 / Cross valid method : FREE R-VALUE / σ(F) : 1.33 / Phase error : 35.27 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.2679 897 5.11 % Rwork 0.2215 - - obs 0.2239 17553 98.08 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODELRefinement step Cycle : LAST / Resolution : 3.3→29.752 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 8256 0 0 0 8256
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.007 8452 X-RAY DIFFRACTION f_angle_d1.286 11491 X-RAY DIFFRACTION f_dihedral_angle_d15.873 3058 X-RAY DIFFRACTION f_chiral_restr0.049 1282 X-RAY DIFFRACTION f_plane_restr0.007 1495
LS refinement shell Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)3.3001-3.5066 0.3019 153 0.2351 2786 X-RAY DIFFRACTION 100 3.5066-3.7768 0.3489 147 0.235 2768 X-RAY DIFFRACTION 99 3.7768-4.156 0.2384 148 0.2272 2761 X-RAY DIFFRACTION 99 4.156-4.7553 0.2735 139 0.1981 2765 X-RAY DIFFRACTION 98 4.7553-5.9831 0.2218 167 0.2096 2785 X-RAY DIFFRACTION 99 5.9831-29.7528 0.2376 143 0.2288 2791 X-RAY DIFFRACTION 95
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 33) 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 0.7874 -0.5359 -0.0819 0.6602 -0.3574 0.412 0.2508 -0.5847 0.5444 -0.6241 0.2099 0.0544 -0.3959 0.4871 0.0347 -0.4705 0.2153 0.7862 0.3448 -0.3216 -0.0622 44.2375 5.7728 4.8154 2 1.2423 -0.2997 0.041 1.5134 0.1728 0.4519 0.0511 -0.2989 0.1976 1.1842 -0.9333 -1.2317 -0.5038 0.5542 0.0696 -0.235 0.2603 0.5289 0.1102 -0.1871 -0.0863 48.0585 0.1875 2.3375 3 0.1865 -0.1827 0.354 0.8459 -0.2221 0.6499 -0.1467 0.1443 -0.2635 0.1519 -0.2459 0.6298 0.0791 -0.0497 -0.0441 0.2258 0.1086 0.0163 0.3606 0.2203 -0.2641 39.6033 -5.6522 9.7072 4 3.0697 0.1527 0.3929 1.0273 0.2152 0.805 -0.0013 -0.4869 -0.1625 -0.2355 0.4721 0.5908 0.6718 -0.0183 -0.1465 0.3658 0.252 0.1124 0.4632 -0.2204 0.1236 48.1586 -11.6022 3.247 5 1.6043 -0.4802 0.0301 0.8794 0.4261 0.9695 0.462 0.1385 -0.4084 -0.1941 -0.0545 -0.1974 0.1204 -0.1197 -0.0834 0.3201 0.066 0.0979 0.1783 0.0141 0.2555 44.1588 -1.9002 5.5544 6 0.4111 -0.62 -0.5501 1.7105 0.3891 0.7742 0.2001 -0.1868 0.0648 -0.4845 0.2368 0.3711 -0.2133 0.0371 -0.0957 0.2827 0.0196 0.0362 0.4656 0.0568 0.197 27.7704 6.3845 -2.3337 7 0.9977 -0.109 -0.0003 1.2614 0.8166 1.1278 0.4638 -0.3514 -0.1342 0.1242 -0.3569 -0.2911 0.0311 0.2192 0.0268 0.3174 0.0031 0.2329 0.3123 -0.1255 -0.0042 15.0345 18.173 9.3254 8 0.7599 -0.2182 -0.0971 1.4989 0.5942 1.9368 0.1132 -0.2036 -0.1415 0.0573 -0.3054 0.4073 0.1171 -0.2563 0.0729 0.369 -0.0238 -0.1481 0.238 0.0126 0.2559 19.045 10.1877 9.0876 9 0.1463 0.4198 -0.1568 0.8762 -0.1776 1.2201 0.2656 -0.4484 0.3581 0.1762 0.2029 -0.1109 -0.3912 0.0175 -0.1741 0.2117 0.053 0.0141 0.4624 0.0081 0.2425 15.3798 23.47 10.7018 10 0.0336 0.1249 0.0353 0.5443 -0.1777 0.8874 0.2892 -0.3395 0.1888 0.582 0.0543 -0.2588 -0.5635 -0.2516 -0.1377 0.505 0.0473 -0.1035 0.31 0.1217 0.2069 12.8876 25.1572 4.7922 11 1.2572 -1.216 -0.331 2.3678 0.7929 0.2313 -0.3255 -0.2725 -0.0233 0.4906 0.5203 0.0779 0.3594 0.3513 -0.0427 0.4403 -0.1524 0.0431 0.3506 0.0649 0.2767 33.778 -10.3374 27.766 12 1.242 -0.2037 0.3036 0.3498 -0.4289 1.1856 0.0752 -0.1734 0.0762 -0.0101 -0.0906 0.0447 0.019 -0.1651 -0.0589 0.301 0.0337 0.0096 0.2811 0.0477 0.232 40.4701 -3.1054 27.8066 13 0.4736 -1.1765 -1.0266 2.6779 2.2279 1.8907 0.4428 0.1771 -0.9713 0.0303 0.3531 0.5375 0.3082 0.3616 0.1187 0.3216 -0.1009 -0.0516 0.3761 0.243 0.0893 39.5958 -12.7817 16.959 14 0.2908 -0.0019 0.149 0.0036 -0.0155 0.0882 -0.0187 -0.1665 -0.3331 0.463 -0.1575 -0.3183 0.2871 -0.2965 0.0573 0.285 0.011 0.0818 0.3931 -0.1084 0.3202 20.2713 5.7452 31.1876 15 1.3421 -0.2089 0.8234 0.744 -0.0716 2.0536 0.3322 -0.212 -0.6106 0.3812 0.0972 0.6644 0.3462 -0.6068 -0.1482 0.1882 -0.0797 0.0804 0.641 0.0278 0.4504 6.461 6.5897 13.012 16 3.2707 -0.3489 1.5322 1.5246 -0.0601 3.5159 -0.3475 0.002 -0.1531 -0.1012 0.2214 0.3852 -0.4731 -0.0279 -0.0505 0.2443 0.0092 -0.0229 0.1614 0.0069 0.3567 10.5329 7.5801 13.6184 17 1.3437 -0.4235 1.8903 0.7981 -0.5218 3.374 0.4508 -0.4355 -0.7573 0.0715 -0.7416 -0.0227 -0.1206 -0.4808 0.027 0.1927 -0.1511 0.1478 0.5436 0.2534 0.5772 1.0024 5.7171 19.7912 18 1.2605 0.0962 -0.1981 1.7102 0.7136 1.2895 -0.2319 -0.0854 -0.0266 0.2634 0.0163 0.2776 0.0372 -0.0813 0.2658 0.2948 0.0194 0.0131 0.2722 -0.031 0.2775 -12.9968 -23.8993 60.7347 19 0.612 0.5493 -0.0692 0.7676 -0.2093 1.0912 -0.2151 -0.4478 -0.0055 0.0561 0.2855 -0.2772 0.2371 -0.2314 -0.0438 0.3429 0.0635 0.0191 0.1596 0.0418 0.2479 -14.0042 -32.45 63.0754 20 6.2487 0.3752 4.1976 1.7045 0.2253 5.2262 -0.2124 -0.2111 -0.0682 -0.0563 0.0895 0.3577 -0.5908 -0.1141 0.1362 0.274 -0.0142 0.0466 0.2208 -0.0246 0.2305 -12.3654 -23.9036 54.6177 21 0.6358 0.2755 0.7079 0.382 0.3366 0.7357 -0.3685 -0.2031 -0.0547 0.1769 0.4053 -0.4741 -0.4357 0.3666 -0.0422 0.1548 0.0985 -0.1406 0.3765 -0.1012 0.4387 16.1921 -10.9395 62.0986 22 0.6124 -0.3222 -0.4153 0.3354 -0.058 1.8001 0.2805 -0.1649 -0.0857 0.0805 -0.2543 -0.1324 -0.5456 0.3124 -0.1801 0.3397 0.0082 -0.0195 0.254 -0.024 0.3321 14.5248 -5.3556 57.3034 23 0.952 1.1267 -0.4541 2.1462 -0.2041 0.5474 -0.3191 0.2764 -0.3641 -0.3502 0.1835 -0.1312 -0.2722 0.3478 -0.0469 0.225 0.1478 0.0781 0.3475 -0.0073 0.2799 -2.5346 -34.726 38.1895 24 1.2397 0.1824 0.2262 0.6204 -0.2121 0.872 -0.0373 0.2026 0.032 -0.077 0.0954 0.0163 0.1116 0.1081 -0.094 0.341 0.0401 0.0193 0.2846 -0.0558 0.342 -1.2727 -25.0822 41.962 25 1.385 -0.6034 1.1985 0.4278 -0.8552 1.8341 -0.1327 0.2498 -0.4256 0.3235 -0.5494 -0.0221 0.7588 0.2164 0.0666 0.337 -0.0057 0.0902 0.3467 0.1623 0.3701 22.2391 -18.82 48.9433 26 1.1978 0.4325 0.3885 0.6439 -0.0453 1.3014 0.2594 0.3983 -0.1494 0.2106 -0.118 0.0351 0.4549 0.6002 0.0165 0.3467 0.0184 0.0489 0.4274 -0.0331 0.3727 25.5486 -18.8442 50.7353 27 0.1533 -0.2881 0.4129 0.9627 -0.2675 1.9413 0.2738 0.2008 -0.0841 -0.0072 0.0005 -0.2688 -0.2932 -0.2876 -0.1423 0.3127 -0.0778 0.0891 0.3816 -0.0699 0.2847 71.8582 -9.2065 32.2808 28 2.59 0.3439 0.1437 1.989 -0.6991 2.3742 0.1099 0.1964 0.451 -0.0184 -0.0981 0.1409 -0.0341 0.0668 0.0805 0.4224 0.0127 -0.0806 0.2366 -0.0063 0.4094 68.346 -0.7772 34.6567 29 0.7666 -0.2873 0.6115 0.5583 -0.0611 0.7236 -0.3775 -0.1195 0.1797 -0.0648 0.3769 -0.2952 0.4587 0.7663 -0.1023 0.2709 -0.058 0.0513 0.1271 0.0345 0.2403 68.0259 -8.3496 38.7632 30 2.8265 1.8223 3.0922 1.1909 2.0541 5.6955 0.4342 0.0999 -0.1305 0.3983 -0.2663 -0.5157 -0.0574 0.1909 -0.0218 0.2652 0.1769 -0.0646 0.1387 0.1089 0.6142 -31.6935 -34.5983 48.0704 31 0.5103 0.2138 1.0587 0.3462 0.1199 2.2108 -0.1193 -0.0187 0.0939 0.14 0.0918 0.4203 0.2487 -0.0386 -0.0677 0.2992 0.0813 -0.0597 0.3407 0.0558 0.4367 -46.9041 -32.682 23.337 32 2.7328 0.0955 -0.3438 2.3535 0.804 2.2604 -0.0058 -0.016 0.2477 0.2051 -0.0359 0.0503 -0.1091 0.1839 -0.0262 0.2496 0.0474 -0.0491 0.2112 0.0545 0.3021 -37.0077 -24.8133 31.5309 33 0.3774 0.2665 0.0838 0.6622 -0.1203 0.9756 0.0705 -0.1694 0.1771 -0.0985 0.1454 -0.1304 0.5598 0.0628 0.007 0.2184 0.059 -0.0059 0.2541 -0.0353 0.3159 -36.4987 -32.5134 27.1012
Refinement TLS group Show large table (4 x 33) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 2 through 12 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 13 through 33 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 34 through 51 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 52 through 73 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 74 through 106 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 107 through 119 )7 X-RAY DIFFRACTION 7 chain 'A' and (resid 120 through 159 )8 X-RAY DIFFRACTION 8 chain 'A' and (resid 160 through 177 )9 X-RAY DIFFRACTION 9 chain 'A' and (resid 178 through 204 )10 X-RAY DIFFRACTION 10 chain 'A' and (resid 205 through 213 )11 X-RAY DIFFRACTION 11 chain 'B' and (resid 1 through 32 )12 X-RAY DIFFRACTION 12 chain 'B' and (resid 33 through 90 )13 X-RAY DIFFRACTION 13 chain 'B' and (resid 91 through 102 )14 X-RAY DIFFRACTION 14 chain 'B' and (resid 103 through 113 )15 X-RAY DIFFRACTION 15 chain 'B' and (resid 114 through 160 )16 X-RAY DIFFRACTION 16 chain 'B'