Software Name Version Classification HKL-3000data collection PHASERphasing PHENIX(phenix.refine: 1.7.3_928)refinement MOSFLMdata reduction SCALAdata scaling
Refinement Method to determine structure : MOLECULAR REPLACEMENT / Resolution : 1.6→19.611 Å / Occupancy max : 1 / Occupancy min : 0 / FOM work R set : 0.9075 / SU ML : 0.1 / σ(F) : 1.34 / Phase error : 15.51 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.1803 2238 5.04 % Rwork 0.1542 - - obs 0.1554 44447 99.93 % all - 44517 -
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODELDisplacement parameters Biso max : 58.33 Å2 / Biso mean : 18.3029 Å2 / Biso min : 4.32 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.9445 Å2 -0 Å2 0 Å2 2- - -1.0769 Å2 -0 Å2 3- - - 0.1324 Å2
Refinement step Cycle : LAST / Resolution : 1.6→19.611 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 2240 0 32 384 2656
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.006 2384 X-RAY DIFFRACTION f_angle_d1.051 3252 X-RAY DIFFRACTION f_dihedral_angle_d15.138 875 X-RAY DIFFRACTION f_chiral_restr0.074 350 X-RAY DIFFRACTION f_plane_restr0.005 423
LS refinement shell Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 16
Show large table (7 x 16) Hide large table Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)1.6-1.6348 0.1985 155 0.1689 2537 2692 100 1.6348-1.6728 0.1867 159 0.1612 2599 2758 100 1.6728-1.7146 0.184 123 0.1515 2620 2743 100 1.7146-1.7609 0.1851 138 0.1523 2594 2732 100 1.7609-1.8127 0.1807 138 0.1527 2626 2764 100 1.8127-1.8712 0.181 143 0.1499 2595 2738 100 1.8712-1.938 0.1705 131 0.1456 2619 2750 100 1.938-2.0155 0.1554 144 0.1493 2604 2748 100 2.0155-2.1071 0.1522 136 0.1428 2628 2764 100 2.1071-2.2181 0.1854 142 0.1514 2625 2767 100 2.2181-2.3568 0.1878 144 0.1614 2637 2781 100 2.3568-2.5385 0.19 137 0.1683 2657 2794 100 2.5385-2.7933 0.2124 118 0.162 2669 2787 100 2.7933-3.196 0.1759 136 0.1604 2687 2823 100 3.196-4.0209 0.1698 139 0.1447 2708 2847 100 4.0209-19.6125 0.1831 155 0.1534 2804 2959 99
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 21) 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 4.7912 0.3102 -1.7597 1.0673 -0.2478 3.0561 -0.1303 -0.2298 -0.6719 0.0547 -0.2268 -0.6703 0.2254 0.3344 0.0329 0.0371 0.0071 -0.0091 0.0947 0.0712 0.196 48.9907 47.1003 19.3508 2 0.124 -0.1095 -0.1634 2.803 0.5696 0.261 -0.0591 -0.0429 -0.1884 -0.2695 -0.0036 -0.043 0.0008 0.0635 0.0318 0.1109 0.0034 -0.0185 0.0847 0.0391 0.1739 51.834 58.0456 12.2606 3 6.8758 -0.1466 -3.2254 3.1105 -1.924 6.0002 -0.2141 0.1829 -0.122 -0.5257 0.0638 0.0228 0.0249 -0.1852 0.084 0.1169 -0.0177 -0.014 0.0762 0.0119 0.0698 41.5358 48.5937 8.3656 4 1.8531 -0.091 -0.1634 1.6195 -0.1724 1.1671 0.044 0.0774 0.0814 0.0526 0.0521 0.1138 -0.0414 -0.1519 -0.0688 0.0628 -0.0001 -0.0026 0.0981 0.0233 0.0593 36.0412 57.3515 18.0781 5 2.0973 0.8616 2.0847 2.7898 -1.124 7.7162 -0.1614 -0.3999 0.4674 0.2854 0.1309 0.1263 -0.5574 -0.3231 -0.0034 0.1698 0.0557 0.0211 0.1778 -0.0272 0.1202 32.781 65.0763 25.1452 6 1.5499 -0.2845 0.7832 2.9346 -1.1338 2.535 -0.0806 -0.2568 -0.2006 0.4391 0.1147 0.1884 -0.0053 -0.1442 0.0188 0.1473 0.0148 0.0334 0.1743 0.0453 0.0866 32.593 54.3408 29.7607 7 2.2365 -0.4473 -0.6115 2.656 -0.0522 2.6959 -0.0764 -0.2453 -0.0798 0.224 0.0043 -0.2436 0.1326 0.2001 0.0236 0.0976 0.0025 -0.0329 0.0834 0.0328 0.103 46.6907 47.6718 21.8143 8 1.3941 0.0399 -1.2669 0.9568 0.3127 3.6148 -0.0773 -0.1782 -0.1533 -0.2628 -0.0365 -0.4156 0.5947 0.3626 0.0501 0.2534 0.0122 0.0502 0.1076 0.0262 0.1906 50.644 36.9875 14.9464 9 1.585 0.9349 -0.9853 2.5559 -1.4746 3.2534 -0.2057 0.0018 -0.2214 -0.3729 -0.0591 -0.5418 0.242 0.0631 0.198 0.2134 0.0064 0.0623 0.09 0.0235 0.1756 50.907 44.1818 9.1221 10 1.3778 -0.0524 -0.7406 1.8885 -0.9299 5.292 -0.0861 -0.0465 0.1337 0.3196 -0.0793 -0.0301 -0.2673 0.153 0.1756 0.1225 -0.0082 -0.0169 0.0793 0.0203 0.1392 50.6772 85.7324 2.5825 11 1.7037 0.2694 -0.9066 1.4389 -0.5331 8.2733 -0.1939 -0.1301 0.1808 0.238 -0.0389 -0.1116 0.0265 0.1559 0.2192 0.1136 0.0084 -0.0196 0.1018 0.0227 0.1144 54.2658 81.9664 4.1893 12 3.1641 2.5664 0.6213 8.9032 1.1266 0.1808 -0.0007 -0.5014 0.1241 0.6465 -0.0481 -0.0679 -0.2883 -0.0421 0.093 0.2317 0.0126 -0.0412 0.1518 -0.003 0.103 53.63 72.777 18.301 13 2.5066 -1.0443 2.5931 2.3432 -2.4075 3.7984 -0.0809 0.0899 0.1577 0.1695 0.0257 0.0559 -0.1975 -0.0576 0.01 0.0604 0.0135 0.0115 0.0417 0.0218 0.0578 44.2105 77.7839 4.6247 14 1.744 -1.062 0.036 1.6514 0.0741 0.1897 -0.0254 0.156 0.3712 -0.1074 -0.0017 0.0592 0.031 -0.06 0.0464 0.0317 -0.0069 -0.0169 0.0752 0.0508 0.1419 40.1345 77.0597 1.8029 15 0.9885 0.0571 1.5807 0.7543 0.0744 3.6958 0.0558 0.1054 -0.0488 0.0452 0.01 -0.0704 0.1642 0.1872 -0.099 0.0546 0.0082 -0.009 0.0552 0.0072 0.0796 51.8654 67.5723 5.5496 16 2.6416 -1.3985 0.4504 1.4539 -1.4523 3.7742 0.1282 0.2663 -0.1257 -0.1262 0.0137 0.0895 0.1962 0.1164 -0.1562 0.076 -0.0111 -0.0058 0.0656 0.0089 0.0933 50.2066 72.6154 -2.1669 17 2.4727 -0.2748 1.4982 1.7865 -0.9011 4.399 0.1089 -0.133 0.1736 0.3053 0.1365 -0.1287 -0.3996 0.2718 -0.1358 0.1259 0.0025 -0.0109 0.1379 -0.0101 0.1003 56.7214 77.4934 5.9206 18 1.1985 -0.4071 -0.5547 1.5788 -1.5406 2.9997 0.0496 0.1428 -0.0014 0.0657 0.0665 0.0416 -0.1369 -0.168 -0.1281 0.0652 -0.0124 -0.0059 0.0841 0.0187 0.1046 44.8371 81.0828 -2.1422 19 3.8345 -0.3787 0.1667 3.105 -0.0023 3.4443 0.0538 -0.1239 -0.1372 0.0323 0.1072 0.2835 0.0384 -0.214 -0.1313 0.0666 -0.0119 0.0035 0.0762 0.0398 0.1013 40.579 68.813 9.5583 20 4.5339 1.3432 1.1929 6.9933 0.6232 3.7293 0.1171 -0.5569 -0.022 0.5062 -0.1312 0.3581 0.1062 -0.1259 0.0055 0.1468 -0.0101 0.0419 0.1227 0.0046 0.1057 42.3591 79.9289 13.1038 21 3.6702 0.1486 0.4092 5.0969 -1.6303 2.6595 0.1731 0.395 0.2724 -0.1371 -0.2168 0.182 -0.5636 0.0474 -0.027 0.1301 0.0233 0.0043 0.1361 0.0804 0.1508 45.546 88.846 -5.7712
Refinement TLS group Show large table (4 x 21) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resseq 1:12)2 X-RAY DIFFRACTION 2 chain 'A' and (resseq 13:24)3 X-RAY DIFFRACTION 3 chain 'A' and (resseq 25:35)4 X-RAY DIFFRACTION 4 chain 'A' and (resseq 36:62)5 X-RAY DIFFRACTION 5 chain 'A' and (resseq 63:72)6 X-RAY DIFFRACTION 6 chain 'A' and (resseq 73:85)7 X-RAY DIFFRACTION 7 chain 'A' and (resseq 86:129)8 X-RAY DIFFRACTION 8 chain 'A' and (resseq 130:141)9 X-RAY DIFFRACTION 9 chain 'A' and (resseq 142:159)10 X-RAY DIFFRACTION 10 chain 'B' and (resseq 1:17)11 X-RAY DIFFRACTION 11 chain 'B' and (resseq 18:24)12 X-RAY DIFFRACTION 12 chain 'B' and (resseq 25:32)13 X-RAY DIFFRACTION 13 chain 'B' and (resseq 33:39)14 X-RAY DIFFRACTION 14 chain 'B' and (resseq 40:52)15 X-RAY DIFFRACTION 15 chain 'B' and (resseq 53:60)16 X-RAY DIFFRACTION 16 chain 'B' and (resseq 61:73)17 X-RAY DIFFRACTION 17 chain 'B' and (resseq 74:83)18 X-RAY DIFFRACTION 18 chain 'B' and (