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3FJL

Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 3

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE BM14
Synchrotron siteESRF
BeamlineBM14
Temperature [K]100
Detector technologyCCD
Collection date2006-05-15
DetectorMARMOSAIC 225 mm CCD
Wavelength(s)0.98
Spacegroup nameP 32 2 1
Unit cell lengths90.888, 90.888, 122.915
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution78.810 - 1.900
R-factor0.18021
Rwork0.177
R-free0.20897
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.014
RMSD bond angle1.413
Data reduction softwareMOSFLM
Data scaling softwareSCALA
Phasing softwarePHASER
Refinement softwareREFMAC (5.2.0019)
Data quality characteristics
 Overall
Low resolution limit [Å]78.810
High resolution limit [Å]1.900
Number of reflections46758
Completeness [%]99.6
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP4.8291drops: 50mM HEPES, pH 7.7, 400mM NaCl, 30% glycerol, 1mM EDTA, 10mM N,N-dimethylundecylamin-N-oxide (C11DAO), precipitant solution: 0.1M acetate pH 4.6-5.0, 40mM C11DAO, 20.8mM N,N-dimethyldecylamine-N-oxide (DDAO), 2mM dihydroorotate (DHO), 1.8-2.4M ammonium sulfate, 1mM inhibitors, reservoir: 0.1M acetate pH 4.8, 2.4-2.6M ammonium sulfate, 30% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 291K

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