Software Name Version Classification HKL-2000data collection SOLVEphasing PHENIX(phenix.refine: dev_589)refinement HKL-2000data reduction HKL-2000data scaling
Refinement Method to determine structure : MAD / Resolution : 1.905→35.13 Å / Occupancy max : 1 / Occupancy min : 1 / FOM work R set : 0.7861 / SU ML : 0.23 / σ(F) : 0 / Phase error : 26.73 / Stereochemistry target values : MLHLRfactor Num. reflection % reflection Selection details Rfree 0.2463 1862 6.24 % RANDOM Rwork 0.223 - - - all 0.2244 - - - obs 0.2244 29856 92.05 % -
Solvent computation Shrinkage radii : 0.89 Å / VDW probe radii : 1 Å / Solvent model : FLAT BULK SOLVENT MODEL / Bsol : 52.292 Å2 / ksol : 0.375 e/Å3 Displacement parameters Biso max : 130.67 Å2 / Biso mean : 43.3883 Å2 / Biso min : 3.12 Å2 Baniso -1 Baniso -2 Baniso -3 1- 7.5439 Å2 0 Å2 -0 Å2 2- - 7.5439 Å2 -0 Å2 3- - - -10.8814 Å2
Refinement step Cycle : LAST / Resolution : 1.905→35.13 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 2183 0 34 207 2424
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.007 2223 X-RAY DIFFRACTION f_angle_d1.153 3009 X-RAY DIFFRACTION f_chiral_restr0.106 370 X-RAY DIFFRACTION f_plane_restr0.004 380 X-RAY DIFFRACTION f_dihedral_angle_d12.044 818
Refine LS restraints NCS Ens-ID Dom-ID Auth asym-ID Number Refine-ID Type Rms dev position (Å)1 1 A1033 X-RAY DIFFRACTION POSITIONAL0.069 1 2 B1033 X-RAY DIFFRACTION POSITIONAL0.069
LS refinement shell Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 10
Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)1.9051-1.9732 0.3717 137 0.32 2055 2192 69 1.9732-2.0522 0.3474 168 0.2788 2622 2790 89 2.0522-2.1456 0.2916 183 0.252 2734 2917 91 2.1456-2.2587 0.2873 188 0.2351 2799 2987 95 2.2587-2.4002 0.2627 182 0.2425 2695 2877 90 2.4002-2.5854 0.2817 187 0.2413 2803 2990 93 2.5854-2.8455 0.2712 193 0.2422 2882 3075 95 2.8455-3.257 0.2686 198 0.2311 2983 3181 98 3.257-4.1025 0.2126 208 0.2047 3097 3305 100 4.1025-35.1357 0.2065 218 0.1978 3324 3542 100
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 40) 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 0.8419 -1.2569 -0.9812 2.9929 1.4484 1.5244 0.2537 0.4216 0.2124 -0.1228 -0.0662 -0.362 -0.074 -0.0592 -0.1443 0.1429 -0.0416 0.024 0.3659 0.0172 0.2204 31.1754 33.3307 96.4978 2 4.8115 0.6643 -0.7822 4.2707 1.1157 2.12 -0.0419 0.5632 -0.0765 -0.3436 -0.1606 -0.187 -0.3704 0.4119 0.1892 0.264 -0.0557 0.0057 0.3386 0.0833 0.2289 37.3035 40.6523 105.0692 3 4.7706 -4.6597 4.1879 6.2645 -4.9534 5.0932 -0.0303 -0.6884 0.3124 -0.1699 0.1339 -0.5103 -0.0579 -0.5702 -0.1061 0.187 -0.0117 0.0613 0.2738 -0.0207 0.2206 40.0108 41.003 114.7308 4 5.9813 3.7661 -0.0068 2.5599 -0.3888 0.7802 0.148 -0.4863 -0.0995 0.066 0.0177 -0.1227 -0.1635 0.4595 -0.2129 0.1816 -0.0412 -0.0215 0.4325 -0.1175 0.1935 44.2036 38.6418 126.3752 5 3.5845 0.616 2.1572 1.4476 -0.3726 1.7118 0.0055 -0.5695 0.5216 0.0178 0.0666 0.1795 -0.0128 -0.6346 -0.0384 0.2608 -0.0575 0.0619 0.5824 -0.0966 0.2812 36.2592 42.3228 124.7088 6 2.6301 -1.0052 0.908 3.2271 0.7841 0.8666 -0.1893 -0.9254 -0.0698 0.2484 0.3264 -0.1526 -0.0378 0.3149 -0.1248 0.1763 0.0187 0.0402 0.3666 -0.0509 0.2763 31.4269 42.0151 119.5747 7 1.0792 1.2276 -0.1192 1.6423 -0.1041 0.1543 0.0074 -0.0114 -0.2817 -0.1024 0.0698 -0.1603 -0.2178 0.16 -0.076 0.2038 -0.11 0.0264 0.3504 -0.0141 0.2168 46.5411 37.0948 115.1283 8 0.3989 -0.5786 0.3712 1.0437 -0.3692 0.4745 -0.0512 0.2124 -0.1291 -0.1034 0.1291 0.2802 0.0353 -0.0759 -0.0782 0.0858 -0.1374 0.014 0.316 -0.0169 0.191 45.5053 34.2341 112.999 9 0.0921 0.0842 -0.2061 0.1229 -0.0883 0.6683 -0.0028 0.311 0.1214 -0.1108 0.1482 0.0317 0.0209 -0.2508 -0.1009 0.1535 -0.0716 0.0573 0.4916 0.0157 0.2863 34.8465 31.6944 125.0304 10 3.3344 -0.0833 0.359 2.9434 -3.0271 3.1365 -0.2299 0.1582 0.1373 -0.1596 -0.2427 -0.055 -0.2503 0.4871 0.4857 0.526 0.2613 -0.1211 0.6192 -0.0457 0.2139 27.6512 31.3683 133.7433 11 5.1464 2.2851 -4.146 3.3084 -0.5484 4.0703 0.2423 -0.3316 0.0334 0.0878 -0.2883 -0.3328 0.5396 1.3011 0.0448 0.2776 0.0996 -0.0564 0.5588 -0.0183 0.2277 28.1108 37.0366 138.4096 12 3.4517 -0.5191 1.1484 3.5241 -2.2663 1.6535 0.0361 -1.1697 -0.116 -0.1019 -0.717 -0.4703 0.303 0.8012 0.5946 0.2101 0.2856 0.1081 0.8567 0.1716 0.324 35.3878 35.4972 137.8589 13 4.6547 -0.7883 0.554 4.9877 -0.6955 0.1404 -0.4954 -0.7542 0.0575 0.5623 0.8698 -0.0543 -0.0793 -0.217 -0.3374 0.2077 0.0597 0.0033 0.6724 -0.0163 0.2549 44.2243 36.0738 131.5014 14 3.4677 1.0394 1.4644 1.0718 -0.2405 2.2827 0.0383 -0.4217 0.0458 0.0733 -0.1713 -0.0052 0.0464 0.1669 0.1577 0.1002 -0.0734 0.0398 0.3811 -0.0242 0.186 43.5292 27.9436 120.53 15 5.4956 2.6335 -1.0129 4.6557 -2.2954 4.9959 0.2347 0.6196 -0.1543 0.0868 0.0809 -0.052 0.0588 0.3125 -0.1461 0.1205 -0.0534 -0.0311 0.3567 -0.0301 0.1795 39.3775 28.5931 102.1445 16 3.5691 1.9175 1.7279 1.7675 0.3892 1.7744 0.2544 -0.159 -0.7819 -0.0505 0.0953 -0.0423 0.5196 -0.7571 -0.29 0.2844 -0.0697 -0.0169 0.3978 -0.0402 0.3786 29.9488 24.492 103.0026 17 3.0058 -2.2816 -0.8317 2.003 -0.842 8.2393 -0.3505 -0.3019 -1.4178 -0.7394 0.0898 -0.9141 1.4311 -0.4198 0.284 0.5988 -0.0246 0.088 0.5366 0.1203 0.6868 31.759 25.5618 114.6789 18 0.8566 0.8486 0.5383 1.5617 -0.0463 1.0069 0.0457 -0.0634 -0.1424 0.0115 -0.1285 -0.1825 -0.0237 0.221 0.0959 -0.0628 -0.1409 0.1132 0.3844 0.0178 0.1639 42.5366 33.213 106.4019 19 0.0974 0.079 0.0379 0.6422 0.2826 0.1256 0.1371 -0.0612 0.1616 0.1404 -0.0976 0.2504 -0.0474 -0.2716 -0.1418 0.139 -0.0035 0.0854 0.3561 -0.0127 0.234 28.185 34.344 106.2154 20 5.2063 4.7274 3.9077 6.2031 2.334 6.2488 0.3013 0.8948 1.3433 -0.3297 -0.5349 0.2143 0.0266 -0.1892 0.2605 0.2414 0.131 0.0379 0.4951 0.0701 0.3896 20.518 35.4584 97.2607 21 1.8068 -0.5172 1.5907 0.3261 -0.2042 1.7556 -0.0745 -0.407 0.2443 0.0759 -0.1215 0.0242 0.076 -0.4545 0.1894 0.3724 0.1291 0.0787 0.3052 -0.0049 0.1851 22.0938 49.49 133.476 22 1.3842 0.055 -0.2956 0.1341 -0.2536 0.5233 0.1666 0.3923 0.0906 -0.1525 -0.0399 0.0055 -0.503 0.0336 -0.1466 0.5184 0.1989 0.0535 0.4409 0.0152 0.2309 18.029 50.0939 118.6287 23 0.6628 -0.6621 -0.6735 1.1022 1.3491 1.723 0.1122 0.1762 0.0182 -0.0668 -0.0689 0.1123 -0.4081 -0.647 0.0512 0.2763 0.3276 0.0423 0.8842 0.0036 0.1862 7.5081 42.9447 108.6179 24 3.949 0.9494 3.6279 4.6143 3.509 5.1154 -0.0539 0.2747 -0.0222 -0.5914 -0.1599 -0.0274 -0.0954 0.447 0.1491 0.3597 0.2362 0.0138 0.4834 -0.0148 0.1825 15.7663 41.0492 105.5226 25 2.1336 0.5956 2.9128 2.8227 2.4459 4.9795 0.2934 0.116 0.2054 0.1771 0.1899 0.193 -0.1349 -0.3349 -0.4139 0.2696 0.0978 0.1065 0.4593 0.0855 0.1231 22.9821 42.3946 109.5497 26 3.9145 0.0573 -1.2894 0.0437 0.0061 1.9225 0.2694 0.4051 -0.156 0.0075 -0.1978 0.0122 -0.2598 -0.2173 -0.0389 0.1892 0.2268 -0.0195 0.3328 0.0711 0.1688 15.9857 40.8804 116.0783 27 0.0207 0.1112 0.0283 0.6815 -0.0811 0.8743 0.0682 0.1145 0.0921 -0.2546 -0.1405 0.0985 -0.3663 -0.4053 0.0258 0.4915 0.7439 0.0016 0.8077 0.0777 0.2507 6.2029 50.4769 117.7861 28 1.2648 0.5778 0.0749 0.4592 -0.5218 1.5771 -0.2209 -0.0412 -0.3258 0.0786 -0.0473 0.1591 -0.0485 -0.5005 0.2677 0.0486 0.1601 0.0662 0.5391 -0.1105 0.203 12.768 33.1303 113.8037 29 2.6927 -1.1378 2.7704 5.4374 1.2369 5.0937 0.0651 0.8183 -1.076 0.0976 -0.0996 0.3953 0.3211 -0.3387 0.029 0.2632 -0.126 -0.0257 0.5007 -0.0206 0.4564 21.0631 24.674 103.5885 30 5.1129 5.9163 -2.976 6.8754 -3.5944 2.4787 0.0717 0.7431 -0.0276 -0.3129 0.0733 0.8594 0.0845 -0.7326 -0.0932 0.2177 0.021 -0.0843 0.6541 -0.1603 0.4195 15.3718 28.3119 100.0708 31 5.2452 -0.3596 0.0533 2.0588 1.6605 2.6298 -0.152 -0.9892 -0.2004 0.0438 -0.0413 0.2717 -0.2994 -0.3699 0.1441 0.2735 0.2851 -0.0688 0.7028 -0.0338 0.215 7.3326 34.3984 101.9841 32 3.9668 -2.4458 -1.3404 3.024 -0.7193 2.0296 0.2097 0.0491 -0.3827 -0.2182 -0.0232 0.363 0.0231 -0.4353 -0.1702 0.1348 0.3316 -0.2118 0.892 0.011 0.1033 5.7439 36.8003 113.8781 33 3.4312 0.5572 -2.0118 1.4551 -1.0512 1.5642 0.1684 0.9372 -0.0685 0.0669 0.1906 0.0845 -0.1145 -0.4507 -0.2923 0.2163 0.2311 -0.0095 0.4732 -0.0516 0.1634 8.3231 40.347 126.7423 34 0.1998 -0.1962 -0.365 1.7482 -0.2737 0.9304 -0.0591 -0.0384 0.086 0.1351 0.2387 -0.0521 -0.4155 -0.2114 -0.1295 0.409 0.1841 0.0602 0.3131 0.0181 0.1802 14.4343 48.3612 135.46 35 2.4656 1.1684 0.8202 2.3186 1.0596 0.7186 -0.1036 -0.4558 0.0697 -0.1184 -0.112 0.0979 -0.1618 -0.2449 0.2191 0.2316 0.1526 -0.0079 0.4443 -0.0009 0.1589 18.8957 39.2657 136.7375 36 0.3639 0.1442 0.7868 0.0614 0.3374 1.7955 0.091 0.1512 -0.0102 0.0316 0.0706 -0.2461 0.1052 0.1829 -0.0772 0.024 0.1417 -0.0229 0.3479 0 0.2037 16.6412 33.9386 126.7534 37 3.4654 -1.8711 -0.087 2.1831 -0.2898 0.6027 0.0687 0.1431 -0.207 0.0521 -0.047 0.2736 -0.1188 -0.0524 0.034 0.1889 0.2429 0.0478 0.3688 0.0199 0.2151 14.6415 43.503 126.0023 38 0.2354 -0.2298 0.2507 0.4331 0.0275 0.5737 0.0557 0.0441 0.1696 -0.1198 -0.1319 0.1672 -0.6507 -0.7423 -0.0491 0.5223 0.5396 0.258 0.4714 -0.0846 -0.0352 9.9582 51.2228 125.7292 39 4.1283 -2.2447 -1.8144 2.1211 -0.5964 3.5869 0.3447 0.4319 -0.299 0.0661 -0.0483 0.185 -0.1547 0.5163 -0.3237 0.2213 0.0444 -0.0067 0.359 -0.04 0.2362 24.6514 41.2203 128.1269 40 1.3867 1.0696 -0.5096 3.8169 2.5509 3.0818 -0.1703 0.3628 0.0403 -0.1024 0.3962 -0.2575 -0.5282 1.9799 -0.2447 0.3497 -0.1176 0.0243 0.6623 -0.0983 0.3682 32.3076 45.8446 133.9412
Refinement TLS group Show large table (6 x 40) Hide large table ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 (chain A and resid 76:82)A76 - 82 2 X-RAY DIFFRACTION 2 (chain A and resid 83:87)A83 - 87 3 X-RAY DIFFRACTION 3 (chain A and resid 88:93)A88 - 93 4 X-RAY DIFFRACTION 4 (chain A and resid 94:99)A94 - 99 5 X-RAY DIFFRACTION 5 (chain A and resid 100:106)A100 - 106 6 X-RAY DIFFRACTION 6 (chain A and resid 107:112)A107 - 112 7 X-RAY DIFFRACTION 7 (chain A and resid 113:119)A113 - 119 8 X-RAY DIFFRACTION 8 (chain A and resid 120:125)A120 - 125 9 X-RAY DIFFRACTION 9 (chain A and resid 126:132)A126 - 132 10 X-RAY DIFFRACTION 10 (chain A and resid 133:157)A133 - 157 11 X-RAY DIFFRACTION 11 (chain A and resid 158:162)A158 - 162 12 X-RAY DIFFRACTION 12 (chain A and resid 163:167)A163 - 167 13 X-RAY DIFFRACTION 13 (chain A and resid 168:174)A168 - 174 14 X-RAY DIFFRACTION 14 (chain A and resid 175:181)A175 - 181 15 X-RAY DIFFRACTION 15 (chain A and