Software Name Version Classification PHENIX1.19_4092refinement HKL-3000data reduction HKL-3000data scaling HKL-3000phasing MLPHAREphasing
Refinement Method to determine structure : SAD / Resolution : 1.72→31.87 Å / Cross valid method : FREE R-VALUE / σ(F) : 2.45 / Phase error : 22.2145 Stereochemistry target values : GeoStd + Monomer Library + CDL v1.2Rfactor Num. reflection % reflection Rfree 0.2077 3010 4.79 % Rwork 0.1714 59854 - obs 0.1738 62864 99.85 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODELDisplacement parameters Biso mean : 25.76 Å2 Refinement step Cycle : LAST / Resolution : 1.72→31.87 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 4364 0 3 327 4694
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.0037 4511 X-RAY DIFFRACTION f_angle_d0.6418 6141 X-RAY DIFFRACTION f_chiral_restr0.0474 655 X-RAY DIFFRACTION f_plane_restr0.004 821 X-RAY DIFFRACTION f_dihedral_angle_d13.6897 1627
LS refinement shell Show large table (7 x 20) Hide large table Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.72-1.75 0.2983 141 0.2925 2993 X-RAY DIFFRACTION 94.54 1.75-1.78 0.312 212 0.2672 2933 X-RAY DIFFRACTION 92.79 1.78-1.82 0.2969 130 0.2615 3003 X-RAY DIFFRACTION 95.67 1.82-1.85 0.3053 164 0.2485 2984 X-RAY DIFFRACTION 94.52 1.85-1.89 0.1992 113 0.2315 3060 X-RAY DIFFRACTION 96.35 1.89-1.94 0.2636 165 0.2151 2960 X-RAY DIFFRACTION 94.57 1.94-1.99 0.2532 136 0.2145 2984 X-RAY DIFFRACTION 95.58 1.99-2.04 0.2524 114 0.2117 3029 X-RAY DIFFRACTION 96.37 2.04-2.1 0.2152 166 0.2119 2944 X-RAY DIFFRACTION 94.66 2.1-2.17 0.2646 154 0.2097 3027 X-RAY DIFFRACTION 95.13 2.17-2.25 0.1787 162 0.1977 2996 X-RAY DIFFRACTION 94.87 2.25-2.33 0.2749 128 0.2045 3008 X-RAY DIFFRACTION 95.92 2.34-2.44 0.2414 130 0.2012 3008 X-RAY DIFFRACTION 95.83 2.44-2.57 0.2142 154 0.1996 3005 X-RAY DIFFRACTION 95.13 2.57-2.73 0.2482 178 0.1894 2977 X-RAY DIFFRACTION 94.36 2.73-2.94 0.2216 156 0.1807 2994 X-RAY DIFFRACTION 95.02 2.94-3.24 0.2301 110 0.1625 3012 X-RAY DIFFRACTION 96.48 3.24-3.7 0.1732 130 0.1392 3031 X-RAY DIFFRACTION 95.86 3.71-4.66 0.153 157 0.1054 2983 X-RAY DIFFRACTION 95 4.67-31.87 0.1801 208 0.1349 2925 X-RAY DIFFRACTION 92.92
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 11) 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 0.33320788107 0.172638198359 1.01150152965 0.738076763483 0.44298198357 3.84659570286 0.0298567651153 0.256905693385 -0.124896245156 -0.073678119945 -0.130278843624 0.0422397703271 -0.0218202019195 -0.480569070159 0.0973494046623 0.185354583362 0.00558426777221 -0.0326845421621 0.177727775297 -0.0104380760149 0.125823277406 -27.3111074225 52.3338345937 -3.03282312689 2 4.77121912396 -3.34565378623 -1.886190087 3.10436391961 0.61103776529 2.19779201933 0.214914805644 0.0519877728747 -0.320071999945 -0.151313125374 -0.255747234019 0.323885040816 -0.0562506759178 -0.443595270512 0.0724500432178 0.134545507457 -0.00962935062106 -0.0341771049672 0.237277202469 -0.0176253902072 0.162541959004 -25.1643252137 46.9018911949 1.62411987633 3 0.356829721544 -0.0166256682347 -0.475294773105 1.38880872895 0.718117876928 1.09587807171 0.0338340428957 -0.103024507245 -0.00326113712323 0.194511057525 -0.0209396646821 -0.0678757186525 0.0401673921377 0.0451201100742 -0.0312899956811 0.155458912842 0.0255587394869 -0.0205789514493 0.249970849495 0.00710111966185 0.127874168473 -22.8822562386 50.0133267117 17.6941390344 4 2.86169259902 -0.894092533054 -2.26707487208 1.49233260601 1.31319782631 5.61382706795 0.0360766669723 -0.0745551537589 -0.0399292451807 0.134448749108 -0.0203763417253 0.105532506219 -0.0511197015689 0.127267137929 0.000561722042791 0.133885317133 0.0034657384187 -0.0105791416227 0.190138581827 -0.00505255010975 0.10968665988 -25.7614711791 57.3252655543 18.1674887508 5 1.81156166097 0.931384962323 -0.166233806876 3.28316523829 -0.641944532862 1.62089418187 -0.036860723018 -0.133212079473 0.0364865751619 0.116198946204 0.0105834617606 -0.154789746745 -0.0800376938492 0.235151093178 0.0657234392679 0.103406422501 0.00860051966672 -0.0197935227125 0.246368772103 -0.0190257599393 0.120611061736 -9.43432389826 50.7739442581 6.72274404759 6 2.47333950955 -1.67240996114 0.833435948834 4.39425601892 -0.397948242581 0.834622947709 0.046138134421 0.143991533238 0.181221629818 -0.248058645458 -0.130898584201 -0.0423487694327 -0.0910849613795 0.0450838155986 0.0990336031198 0.184267604385 -0.00110346311798 -0.00827922664147 0.245724231359 0.00959812031164 0.0955796692027 -16.4669592476 58.1932805075 -7.71869413175 7 3.90572640534 2.63632771852 -2.69879834508 4.07004019268 -1.88864629248 2.94951932003 -0.324249363323 -0.123040056442 -0.487500723092 -0.0317433833083 0.0408167713712 -0.166914020835 0.495217521306 -0.0490010263188 0.305525067064 0.210069806818 0.00243986130088 -0.0193184942974 0.190737694894 0.0142048871058 0.149113184525 -22.5334314182 33.1841439362 7.67432933544 8 0.907936875182 -0.0893421171282 -1.36160525096 0.925935272204 0.558842561346 2.2032242366 0.148366263192 -0.146633200882 -0.0870307256588 0.0670003689397 0.00428408712787 0.00728459788661 -0.0234775730375 -0.186662273614 -0.0601608947019 0.172058898657 0.00107999995218 0.042853286035 0.220737513067 -0.0121219316617 0.116551319304 5.66234279119 43.1313895914 18.5795462739 9 0.810201691817 0.779853959176 0.818532048134 1.92941311042 0.9971030161 1.09084936699 0.0476060353259 0.076587940627 0.0145027249604 -0.0432243128834 -0.0444139134842 -0.0310315688467 0.0313534707217 0.0296041539341 0.000774957000795 0.139011922678 -0.00332324445515 0.0244319026514 0.237112554075 -0.00524928273308 0.111184902784 9.04856650039 44.6279100861 1.70978080816 10 2.05533087475 -1.03204256456 0.261495175644 3.72702257289 -0.837789106098 1.25695545226 -0.0765784084522 0.165046253578 -0.107319613473 -0.00104868203343 0.090662813395 -0.0245057934516 -0.0130222548119 0.195387095609 -0.0409549953811 0.114949724968 -0.0328004799702 0.0145476931608 0.259944271271 -0.023828416213 0.107661963486 23.6106073543 44.5782745904 8.46622700113 11 1.10003307471 -0.193395591209 0.380979332616 2.02459626307 -0.506428603344 0.841665262301 -0.00123289124668 -0.104122835437 0.0284485485877 0.126835842793 -0.0152081171331 0.0304654621351 0.0173583757504 0.0609799026757 0.0221552517307 0.131354692475 -0.00840818693312 0.0332213376976 0.234887265318 -0.0253977679178 0.0872939738544 14.3147276354 46.8594875323 17.200639569
Refinement TLS group Refine-ID : X-RAY DIFFRACTION
ID Refine TLS-ID Selection details Auth asym-ID Label asym-ID Auth seq-ID Label seq-ID 1 1 chain 'A' and (resid 0 through 19 )AA0 - 19 1 - 20 2 2 chain 'A' and (resid 20 through 45 )AA20 - 45 21 - 46 3 3 chain 'A' and (resid 46 through 105 )AA46 - 105 47 - 106 4 4 chain 'A' and (resid 106 through 125 )AA106 - 125 107 - 126 5 5 chain 'A' and (resid 126 through 185 )AA126 - 185 127 - 186 6 6 chain 'A' and (resid 186 through 245 )AA186 - 245 187 - 246 7 7 chain 'A' and (resid 246 through 283 )AA246 - 283 247 - 284 8 8 chain 'B' and (resid 0 through 19 )BB0 - 19 1 - 20 9 9 chain 'B' and (resid 20 through 125 )BB20 - 125 21 - 126 10 10 chain 'B' and (resid 126 through 185 )BB126 - 185 127 - 186 11 11 chain 'B' and (resid 186 through 283 )BB186 - 283 187 - 284