Software Name Version Classification SBC-Collectdata collection SHELXDphasing MLPHAREphasing DMmodel building ARPmodel building WARPmodel building HKL-3000phasing PHENIX(phenix.refine: 1.8.1_1168)refinement HKL-3000data reduction HKL-3000data scaling DMphasing
Refinement Method to determine structure : SAD / Resolution : 1.936→47.839 Å / σ(F) : 0 / Phase error : 24.59 / Stereochemistry target values : TWIN_LSQ_FRfactor Num. reflection % reflection Selection details Rfree 0.2238 2037 4.18 % random Rwork 0.1726 - - - all 0.1784 48781 - - obs 0.1784 48781 90.64 % -
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODELRefinement step Cycle : LAST / Resolution : 1.936→47.839 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 4920 0 27 510 5457
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.008 5111 X-RAY DIFFRACTION f_angle_d1.178 6986 X-RAY DIFFRACTION f_dihedral_angle_d15.208 1927 X-RAY DIFFRACTION f_chiral_restr0.067 795 X-RAY DIFFRACTION f_plane_restr0.007 924
LS refinement shell Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.939-1.9875 0.3084 62 0.2603 1478 X-RAY DIFFRACTION 39 1.9875-2.0413 0.273 108 0.2444 2481 X-RAY DIFFRACTION 66 2.0413-2.1013 0.2621 135 0.2362 3032 X-RAY DIFFRACTION 79 2.1013-2.1691 0.3096 142 0.2216 3359 X-RAY DIFFRACTION 89 2.1691-2.2467 0.2484 151 0.2076 3596 X-RAY DIFFRACTION 94 2.2467-2.3366 0.227 153 0.2004 3624 X-RAY DIFFRACTION 95 2.3366-2.443 0.307 153 0.1896 3638 X-RAY DIFFRACTION 96 2.443-2.5718 0.2182 153 0.1978 3620 X-RAY DIFFRACTION 96 2.5718-2.7329 0.2575 152 0.1859 3690 X-RAY DIFFRACTION 96 2.7329-2.9438 0.2377 157 0.1772 3670 X-RAY DIFFRACTION 96 2.9438-3.24 0.1917 156 0.1631 3660 X-RAY DIFFRACTION 96 3.24-3.7087 0.1881 159 0.1411 3662 X-RAY DIFFRACTION 95 3.7087-4.672 0.1774 156 0.1262 3605 X-RAY DIFFRACTION 94 4.672-47.8535 0.2888 154 0.1669 3659 X-RAY DIFFRACTION 93
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 22) 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 1.1783 -0.3824 -0.3377 1.867 0.2243 0.7052 -0.0535 0.0542 0.1321 0.0619 -0.0703 0.1753 -0.3218 -0.3386 0.1336 0.0833 0.0026 0.0319 0.0401 0.0085 0.1305 30.2209 24.9263 80.5847 2 1.7939 0.2558 -0.2075 2.2879 1.2963 0.8576 0.2894 -0.4914 0.6661 0.3485 -0.1129 0.0769 -0.3113 -0.1767 -0.1401 0.2513 0.0176 0.1004 0.1701 -0.0702 0.3548 29.5286 33.2658 89.5698 3 1.8005 -0.051 -0.0038 0.6429 -0.2885 1.0661 0.0674 0.0086 0.0826 0.0868 -0.0544 0.0998 -0.0745 -0.1489 0.0237 0.0708 -0.0135 -0.0057 0.0677 -0.0155 0.0609 33.9699 20.0884 85.1666 4 3.069 0.2136 -0.4254 3.363 1.6868 3.0697 -0.05 0.0083 0.1394 0.2557 -0.2798 0.3649 0.0583 -0.5112 0.1476 0.1056 -0.0033 0.0242 0.1315 -0.0215 0.2712 18.8148 25.9144 83.48 5 1.2332 0.2801 -0.1254 1.1136 0.1786 1.2587 0.0583 0.1769 0.5419 -0.1436 -0.141 0.1176 -0.3049 -0.1646 -0.0316 0.1793 0.0433 0.0127 0.1097 0.0459 0.2366 32.7252 33.9346 75.0941 6 2.0655 -0.5207 -0.0498 2.2381 0.2471 1.4965 0.1031 -0.02 -0.3609 0.2202 -0.0664 -0.0294 0.1908 0.2408 0.0075 0.0707 0.0119 -0.0352 0.088 -0.0259 0.1416 53.6154 3.1309 83.284 7 1.4695 0.0958 -1.6478 1.5731 1.8822 4.3723 -0.1098 -0.0211 -0.1072 0.3462 -0.025 -0.3275 0.0977 0.0316 -0.1139 0.1004 0.0289 0.0264 -0.0826 -0.0181 0.193 50.7405 21.0356 92.042 8 0.0701 -0.1545 0.022 0.8311 0.2013 0.3768 0.0753 -0.0055 0.0742 -0.0854 0.0056 -0.1769 0.0163 0.0931 0.1834 0.0667 0.0183 -0.0139 -0.0811 0.0741 0.1372 56.1864 14.6843 81.5889 9 2.4446 1.7112 -2.189 2.3453 -1.0763 3.0063 -0.0801 -0.1279 -0.1524 0.1638 0.0059 0.0899 0.2717 0.0006 0.0543 0.1059 0.0362 -0.0161 0.0291 0.0122 0.1425 42.3127 5.44 86.7511 10 2.5301 2.3968 -2.6815 5.6803 -6.4193 9.2342 0.3136 -0.3263 -0.0736 0.3299 -0.3619 -0.233 -0.4665 0.5737 0.1267 0.1657 0.0003 -0.0362 0.2414 -0.0258 0.1989 64.4492 5.2649 83.5409 11 1.4225 -0.6966 -0.4836 0.905 -0.0827 1.1107 0.1148 0.2429 -0.5444 -0.0787 -0.0348 0.2783 0.4967 0.0561 0.1341 0.1858 0.047 -0.0371 0.1151 -0.0823 0.2182 50.4839 -2.5077 75.4352 12 0.6882 0.1345 0.3601 0.9391 0.3439 2.0287 -0.0303 0.3437 0.2335 -0.2533 -0.2452 -0.0251 -0.1791 0.3028 -0.2135 0.1887 -0.0263 0.0381 0.2835 0.19 0.0939 52.045 25.941 60.9601 13 1.0782 -0.4498 -0.5232 0.6961 -0.2071 0.6107 -0.0159 0.636 0.5472 -0.7688 -0.028 0.1929 -0.4541 0.0418 -0.0596 0.6044 -0.0007 0.0089 0.4182 0.2531 0.2567 52.3669 34.5731 51.8712 14 0.3608 0.4262 0.4635 0.71 0.2957 0.9368 0.0151 0.6392 0.0116 -0.302 -0.0013 -0.2213 -0.1606 0.1873 0.067 0.2091 0.0818 0.0234 0.3495 0.0739 0.0312 48.8309 20.5482 56.0915 15 2.0768 -0.9334 -0.4731 3.2295 -1.5701 2.8178 0.0013 0.4537 0.332 -0.3837 -0.1083 -0.2225 -0.2196 0.4882 0.0411 0.2784 -0.0709 0.0073 0.4889 0.188 0.3071 59.5709 32.1322 62.6456 16 0.6805 0.8825 -0.3056 1.6638 -1.2463 2.0602 -0.0195 0.2395 0.4398 -0.1094 -0.2188 -0.1074 -0.4792 0.1083 0.0208 0.2432 0.0638 0.013 0.1866 0.1263 0.2185 46.0468 34.1493 65.882 17 0.3163 -0.0314 -0.2579 0.6249 -0.3487 2.0248 -0.0262 0.5783 -0.2155 -0.1563 -0.0363 0.0879 0.0798 -0.2745 0.0616 0.1368 0.0382 -0.0635 0.4133 -0.1069 0.1541 30.6767 5.3516 61.766 18 3.3194 1.0523 1.8307 5.2359 0.5479 2.0201 0.2637 0.5656 -0.7571 -0.4019 0.0575 -0.1276 0.4581 -0.2986 -0.4939 0.281 -0.0493 -0.0892 0.7477 -0.2203 0.311 30.9088 -3.1379 51.7992 19 0.6554 0.1145 -0.2885 1.1837 -0.8754 0.9401 0.017 0.361 -0.0219 -0.3245 0.0404 0.1377 0.1919 -0.1844 0.0716 0.2409 0.0305 -0.1162 0.4904 -0.0768 0.0986 28.1027 15.4547 53.539 20 0.5927 0.2701 0.2796 0.793 -0.3574 0.5575 0.0204 0.3948 -0.16 -0.3126 -0.0642 0.0913 0.1434 -0.1943 0.0762 0.2287 0.064 -0.0523 0.4006 -0.1105 0.0804 37.6166 8.1356 57.6616 21 0.5519 0.4378 0.2289 0.8205 0.3638 1.1238 0.0201 0.548 -0.389 -0.0938 -0.0316 0.1016 0.3625 -0.3755 -0.1141 0.2413 -0.0343 -0.0413 0.3849 -0.1458 0.2367 30.031 -1.2856 63.1735 22 3.2481 -1.3847 -0.604 4.4712 -0.4237 4.6256 0.089 -0.1128 -0.6206 0.5216 -0.0903 0.1249 0.6616 -0.0706 0.0922 0.2366 -0.047 -0.113 0.1611 -0.0072 0.2501 36.8634 -2.2322 75.7362
Refinement TLS group Show large table (4 x 22) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 32 through 62 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 63 through 76 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 77 through 139 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 140 through 151 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 152 through 191 )6 X-RAY DIFFRACTION 6 chain 'B' and (resid 33 through 76 )7 X-RAY DIFFRACTION 7 chain 'B' and (resid 77 through 82 )8 X-RAY DIFFRACTION 8 chain 'B' and (resid 83 through 110 )9 X-RAY DIFFRACTION 9 chain 'B' and (resid 111 through 139 )10 X-RAY DIFFRACTION 10 chain 'B' and (resid 140 through 151 )11 X-RAY DIFFRACTION 11 chain 'B' and (resid 152 through 190 )12 X-RAY DIFFRACTION 12 chain 'C' and (resid 32 through 62 )13 X-RAY DIFFRACTION 13 chain 'C' and (resid 63 through 76 )14 X-RAY DIFFRACTION 14 chain 'C' and (resid 77 through 139 )15 X-RAY DIFFRACTION 15 chain 'C' and (resid 140 through 163 )16 X-RAY DIFFRACTION 16 chain 'C'