3G0X

Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2006-05-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 32 2 1
Unit cell lengths	91.045, 91.045, 123.762
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.810 - 1.800
R-factor	0.18214
Rwork	0.181
R-free	0.21057
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.032
RMSD bond angle	2.281
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.810	1.847
High resolution limit [Å]	1.800	1.800
Number of reflections	52481
Completeness [%]	99.5	95.79

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	291	Drops: 20mg/mL protein in 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