Software Name Version Classification XDSdata reduction PHENIX1.17.1_3660refinement Cootmodel building XSCALEdata scaling PHASERphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : 6CY6Resolution : 1.8→22.97 Å / SU ML : 0.191 / Cross valid method : FREE R-VALUE / σ(F) : 1.97 / Phase error : 24.0505 Stereochemistry target values : GeoStd + Monomer Library + CDL v1.2Rfactor Num. reflection % reflection Rfree 0.2225 1288 2.43 % Rwork 0.1879 51808 - obs 0.1888 53096 99.61 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODELDisplacement parameters Biso mean : 43.23 Å2 Refinement step Cycle : LAST / Resolution : 1.8→22.97 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 4658 0 116 278 5052
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.0094 4825 X-RAY DIFFRACTION f_angle_d0.977 6533 X-RAY DIFFRACTION f_chiral_restr0.0676 812 X-RAY DIFFRACTION f_plane_restr0.0055 805 X-RAY DIFFRACTION f_dihedral_angle_d22.5163 1775
LS refinement shell Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.8-1.87 0.2951 139 0.2751 5772 X-RAY DIFFRACTION 99.75 1.87-1.96 0.2648 144 0.2319 5774 X-RAY DIFFRACTION 99.53 1.96-2.06 0.3093 135 0.2095 5791 X-RAY DIFFRACTION 99.41 2.06-2.19 0.2251 138 0.2018 5706 X-RAY DIFFRACTION 99.4 2.19-2.36 0.214 144 0.1895 5752 X-RAY DIFFRACTION 99.92 2.36-2.59 0.2197 138 0.2001 5770 X-RAY DIFFRACTION 99.92 2.6-2.97 0.2536 150 0.203 5827 X-RAY DIFFRACTION 99.97 2.97-3.74 0.2413 150 0.1815 5672 X-RAY DIFFRACTION 99.22 3.74-22.97 0.1815 150 0.1648 5744 X-RAY DIFFRACTION 99.39
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 0.266012355543 0.16683763778 0.220136439457 0.448443039914 0.244979645348 0.139679553198 -0.00492944302984 -0.129362629333 -0.0241841477255 0.103986390203 0.116075083171 -0.042623256224 0.0558826947481 0.267370500343 0.000397344878186 0.255840055172 0.0202664482419 0.022441237094 0.272055410387 -0.00524686632279 0.239117119858 -11.6134791713 -12.8885872786 14.7017896512 2 0.440540733488 -0.0957191144142 0.187306972239 2.49279746163 0.347162619991 0.149213637473 -0.443986121186 -0.876116585832 0.256473946705 0.943470615611 0.399294521814 -0.583631317495 0.496442141667 1.31851587524 0.206567087235 0.439018243879 0.134701135801 -0.121931583738 0.616096391707 -0.00755560253062 0.393195776925 -2.91058553007 -15.7327169663 23.9703462723 3 0.592128890575 0.0392627309353 -0.832656324541 0.0679789541256 -0.116200740381 1.29789446722 -0.0349456355864 0.148309351695 0.263361041262 1.06723923687 0.660502065628 -0.516966525984 -1.52276127763 0.407493989972 0.018589430623 0.493185261549 -0.0380887509514 0.0403923590126 0.700741326692 0.022952282628 0.529598921982 -0.544495467286 -9.56336912547 16.8426540311 4 0.145753142523 -0.140628225068 -0.0103092423529 0.330568496351 0.0794961021133 0.0814837751212 -0.200449721479 -0.521189102337 0.209195029408 0.0689675691346 0.103610166641 -0.0468834982729 0.703365551879 0.215392649492 0.00119626167446 0.370442989579 -0.0111571648421 0.041640760261 0.412648490739 -0.0227530879966 0.262866646365 -15.689912943 -7.30498942035 24.626116036 5 0.511298025965 0.364204842463 -0.454263157785 0.262118634341 -0.256690385824 0.412080353756 -0.374057196055 -0.168578205251 -0.580855026681 -0.131128372488 -0.110179013335 0.394912556805 0.812073267358 -1.04667880725 -0.00541731567923 0.496621574426 0.0457646361194 0.115606711536 0.884496407764 -0.0129339434448 0.845705646971 -35.6971641788 -7.27718549313 32.141425617 6 0.2829314158 -0.189616715111 -0.0287260947439 0.495748664383 0.415777641776 0.124501006183 -0.012119972646 -0.335879968919 -0.180672449892 0.117546943017 -0.111215133876 0.0327493135641 0.0969048081046 0.395034557526 -0.000317383398064 0.311619054201 0.0620742639669 0.0320652055653 0.361339810961 -0.00853970953883 0.241733868691 -11.6779791468 -10.898732923 18.8109166957 7 1.31608921316 0.418092050268 0.501550650138 0.802575221572 0.544720195934 0.58876597029 -0.127272487426 -0.0486188284799 -0.221766419609 -0.0444794162914 -0.0342413013048 -0.095195937019 0.264875256757 0.417461531634 -0.0567802656856 0.234710986069 0.104932853966 0.0106937565854 0.267956972187 0.0130614171867 0.241511290824 -5.56832043937 -19.7534807824 13.0754795184 8 0.412631555114 0.207407131498 0.0363883974719 0.214104746454 0.251520984317 0.789959277304 0.198988230048 -0.102158654376 -0.228418264854 0.615913179429 -0.204486106657 0.592211496726 0.340739219363 0.533686502769 -0.0232723674814 0.584698291109 0.0639291066162 0.0953512893984 0.33488680844 0.125401953817 0.438832384176 -15.5488081306 -24.6298797055 25.1836157884 9 0.00066760030046 0.0717176770359 0.0558519511027 0.0277234489434 0.0906453227553 0.0880016607933 -0.0769091561455 -0.132721711919 -0.0255151479911 -0.22801455511 0.200792951024 0.219515313995 0.41914139524 -0.0429546071574 4.12674035936E-5 0.238566717601 0.0104987599033 0.0553436729728 0.255512517898 -0.00396754945459 0.250958766871 -14.8436478605 -14.4170012259 10.5940531812 10 1.01701440819 -0.632970518355 0.232406266553 0.680603148534 0.231961972473 2.55655985467 0.154793541491 -0.0033779712217 -0.120930784357 -0.127142613736 0.288768113732 -0.410968102135 -0.147581360274 0.284281419453 0.443659136059 0.219369946152 -0.0214183973627 0.0534935353376 0.265900901346 -0.0794553238314 0.312882254843 -1.89490294379 -0.138630450809 5.39666097913 11 1.8135319763 0.222225383816 -1.21984530101 0.727580382859 -0.910879744704 1.59134638106 0.219618827921 -0.230880978456 0.278830355659 0.13405718618 0.0170709070809 0.0597304963887 -0.397373262359 -0.360558066575 0.224468811494 0.325756697566 0.0699367450541 -0.00204053106864 0.211128217608 -0.0791669725678 0.277980643888 -14.2481662356 8.27491548503 14.0932714701 12 0.424782978347 0.168341085725 -0.268613459664 0.00162711477637 -0.0944792987433 0.150322732843 0.600811479321 0.507252281396 0.083650986582 0.202765684596 -0.297261933849 -0.115622862408 0.36525943215 0.823440022311 0.0134853121586 0.694132913853 0.208069867596 -0.119162585708 0.821930154892 -0.00263534450921 0.642397278374 -0.461770010651 -11.0057055363 33.1143893151 13 1.19311427848 -0.481537425526 -1.26403347075 1.28081051488 0.285109348365 1.3379613844 0.183545953079 -0.0799033069695 0.214985684111 -0.0992737857657 0.0262538131669 -0.191986332582 -0.291400067786 0.0741924585607 0.0036087925178 0.270061107582 -0.0147242068164 0.0288618056815 0.219308688353 -0.0318462834734 0.308735114166 -9.82344123744 5.30794397348 9.29774143389 14 0.439942987931 0.0627454687975 0.0616862667907 0.405644114865 -0.172593930945 0.500169691855 0.0797331651654 0.355081557317 0.1484596656 -0.197053591705 -0.0292147814521 0.0902288969984 -0.121297939811 -0.306012817312 -0.0043901674741 0.260601984848 0.0965719625327 -0.0326007408169 0.413760222512 -0.0201488385109 0.343108129275 -30.9943981043 1.21444131798 4.45972682575 15 1.6366765564 0.185229874954 1.06494735694 1.86148710454 0.368188802236 1.08406975693 0.0248010696976 -0.120352640526 0.0475556072042 0.143214970667 -0.116705617944 0.0844587358153 0.0787059597364 -0.321066214007 -0.00288613244475 0.17505760264 0.000941538754851 0.0311543118095 0.323038850868 -0.0500225737328 0.261367101871 -29.7684969118 -5.41301353236 15.9730298645 16 0.430118388423 0.155811458357 0.1458127629 0.354325992066 0.380347690908 0.329719915663 0.107352574077 0.0171835592937 -0.249257416834 -0.456362883134 -0.24481918555 0.0517544411056 0.573583240109 -0.0621117900279 0.000247328394968 0.310005005924 -0.0160906948237 0.0190233098523 0.238626606725 0.00391129404712 0.381909661117 -17.9843309479 -23.3387373812 12.4346169308 17 0.512413157316 0.398558660101 -0.169175790613 2.07884127137 1.29041792 0.830774540397 0.0277025040121 0.182030231329 -0.0339747792462 -0.272973391818 0.111928221477 -0.108482131316 -0.102432503973 0.297856815439 0.0184131811198 0.229900299268 -0.0508854359134 0.0360333851215 0.358280986836 0.00380126318159 0.184459267215 -7.384137535 12.5991663735 39.2732626444 18 0.0696718760304 -0.0191757697695 -0.0390657119344 0.0388446599944 0.127453113415 -0.0315767760889 -0.329378629013 0.382083966051 -0.2495307073 0.315823530674 0.514593004638 -0.683853479252 -0.714300338786 -0.70201474629 0.00357940442725 0.452510157154 0.0591552206648 0.00755696287143 0.891648597348 0.163212334647 0.9500595041 -33.0435120319 8.65073574777 27.2929170158 19 0.923493069732 -0.570028080346 0.0726346001382 0.976988822003 0.501257160976 0.556832666945 0.00916919468276 0.155785440189 0.0892320363912 -0.172209053433 -0.0107924226543 -0.0597688479095 0.0452044650102 0.232915887219 0.00506100002277 0.249657150948 -0.100015220712 -0.01164668735 0.292522951651 -0.00174955991061 0.21619876844 -8.1672032485 15.9660879686 44.4749690727 20 0.621904771232 -0.131772699553 -0.584756225838 0.169131596771 0.446082504682 1.50651833966 0.168892678672 0.36923351612 0.426405563022 -0.483632343446 -0.179415896457 0.995193000075 -0.740875821051 0.507342665452 -0.278759893165 0.610660877613 -0.0872679946373 -0.162127681502 0.282350280583 0.147837711866 0.50128542514 -15.5597194323 24.5870785985 34.8435110395 21 0.410686515877 0.521138613833 0.662585883379 1.42594013504 1.15259544881 1.12101244507 0.054159451088 0.145682643937 -0.114465833061 0.0679611938166 0.172499770355 -0.0939206482648 0.0847018483321 0.11572265368 0.0528186757022 0.186809253439 0.0107354307372 -0.0233243941112 0.256881546895 -0.041373929608 0.243282192865 -5.5863293932 4.19166171516 53.0800209194 22 1.93132145998 0.046995945714 0.782229104981 1.10699906417 -1.1048032378 2.16157402901 0.155368046634 0.31915202375 -0.286836930652 -0.16151395201 0.0531092261518 0.0654188623949 0.477074345943 -0.372441443262 0.559006475726 0.330526858405 -0.076719218296 -0.00861283288414 0.230713646754 -0.0897193649955 0.29215737349 -14.1744158328 -8.25762476113 45.8903815899 23 0.202366862753 -0.0527675622718 0.107960040075 0.0171185208846 -0.111095976063 0.118088846017 0.257675648298 -0.578595822657 -0.304509006715 0.208696880678 -0.574137307024 -0.860965253773 -0.947924736467 1.04753094793 -0.00233789278666 0.647985219007 -0.171680304943 0.0797140240736 0.875148858207 -0.0457615550207 0.647548123845 -0.906052785277 11.6327891557 26.7131860534 24 1.0116437161 0.456749026365 1.28778022654 0.569956649525 0.019544096201 1.61135702526 0.209555803262 0.0528342061224 -0.200071096382 0.0647376542566 0.0352318920051 -0.108433648002 0.287693845017 0.0776619531585 0.0122061892899 0.291896563919 0.0105341055894 -0.0270779169138 0.210988432432 -0.0424062160089 0.285811928012 -9.8495418188 -5.33050713109 50.8909117031 25 0.37142586991 -0.106365701893 -0.220458806483 0.248627273613 -0.139772149134 0.773419838095 0.0353990132569 -0.530850666292 -0.0426322463959 0.206766492379 -0.0581730022041 0.0409169283914 0.14290643193 -0.349713771314 -0.00203519172628 0.263138562228 -0.0981740193552 0.0311434859654 0.382432737012 0.00046755305135 0.324796311789 -31.0106319659 -1.24119147327 55.514117591 26 0.991343158221 -0.536800990307 -0.649286912367 0.384588459381 -0.0937995604212 0.684804584796 0.0655853349403 0.198895359683 0.0332220399722 -0.116240718428 -0.214383603066 0.183937351792 -0.076244752659 -0.300894894665 3.37080671252E-6 0.247074762504 0.0176357712219 -0.0574148252565 0.350616460195 -0.0714763340783 0.285444693659 -31.6171952988 7.91395457028 41.7771391283 27 0.194667287828 0.0894073333685 0.159611892267 0.0561969011304 0.0875895061718 0.169790961446 -0.125968389071 1.36264134467 0.210532909015 -0.626303612186 0.184209118583 0.0736813915013 -0.914343032405 -0.160147692195 -0.00339698105559 0.572535476265 0.0929741203798 -0.0887960469222 0.474654219092 0.00619681568593 0.564059334623 -30.8909054014 16.634265826 41.7165171612 28 0.82176068088 -0.0868928447764 -0.508288278181 0.140842359083 0.322026818475 0.628300211123 -0.147837926795 0.709247265093 -0.554727716482 -0.0159000518235 -0.304150297906 0.324244844272 -0.587554595331 -0.658702799524 -0.0389718603024 0.329929650477 0.0244174171371 -0.00939452247566 0.440970233628 -0.153917759376 0.341038261813 -22.3654160892 -2.14237438634 37.8378027436 29 0.635608648995 0.445696249433 -1.2180627449 0.198935180451 -0.114125953786 0.435014678232 -0.192882759487 0.0652203495359 0.0741035837997 -0.417626053582 -0.0147683561981 0.216235795888 -0.228876763034 -0.140845446628 -0.0093437581862 0.235507951999 0.0186280763593 -0.0347863039554 0.365328715835 -0.0663155573776 0.362804948529 -25.7115463749 5.83213181362 42.8596099495 30 0.521055280385 0.0460458899757 0.440926611798 1.14624930698 0.23028363765 0.938952807263 0.272733567757 -0.111983215836 -0.0794484650674 0.283463633763 -0.164963715671 0.166669374358 0.131837970086 -0.356588757142 0.0137571532242 0.221551624033 0.0256765545071 0.0172965598413 0.492016008023 -0.0622593015207 0.32023624465 -34.3754458629 10.1345871306 50.1319098994 31 0.0069869727148 -0.00472612370479 -0.0174551162392 0.11121316965 -0.100837412994 0.035809946423 -0.0900746724672 -0.447966664694 -1.09023551316 -0.462483665359 0.315740300944 0.178435915791 0.0268261019575 -0.489493643673 0.000646168759383 0.2894733602 -0.0849180314376 -0.00605980937632 0.544912926375 -0.148555799778 0.591384277165 -36.8273529352 -5.07508401334 44.3295006454 32 -0.0150617910801 -0.0197744372925 -0.00979872031555 0.00668147033424 0.0198820201351 0.0941249196381 0.0724043513945 0.147077316679 0.312038403081 0.318304056169 -0.0163857264462 0.205471844768 0.244565140259 0.231788612514 -0.0001605572867 0.24442691853 -0.0226911825903 -0.0264761850625 0.246344112953 -0.0517600077778 0.243230405808 -24.7231436064 5.34728261299 52.2812458433 33 0.588036957269 0.264964102661 0.0881883657267 0.421028097532 0.562635228605 0.427315482039 0.138323881719 -0.113368492745 0.318693028348 0.153643608109 -0.252462944928 0.196174073403 -0.332012690412 -0.0412862200203 1.81958834127E-5 0.310117350841 0.00277235201619 -0.0318094363004 0.229132497563 0.00371730621419 0.351716763427 -18.1379898296 23.3512002064 47.4967964998
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 1 through 9 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 10 through 23 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 24 through 28 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 29 through 35 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 36 through 55 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 56 through 66 )7 X-RAY DIFFRACTION 7 chain 'A' and (resid 67 through 81 )8 X-RAY DIFFRACTION 8 chain 'A' and (resid 82 through 89 )9 X-RAY DIFFRACTION 9 chain 'A' and (resid 90 through 95 )10 X-RAY DIFFRACTION 10 chain 'A' and (resid 96 through 112 )11 X-RAY DIFFRACTION 11 chain 'B' and (resid 1 through 35 )12 X-RAY DIFFRACTION 12 chain 'B' and (resid 36 through 55 )13 X-RAY DIFFRACTION 13 chain 'B' and (resid 56 through 95 )14 X-RAY DIFFRACTION 14 chain 'B' and (resid 96 through 112 )15 X-RAY DIFFRACTION 15 chain 'C' and (resid 1 through 95 )16 X-RAY DIFFRACTION 16 chain 'C'