3F1Q

Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 1

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	2006-04-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 32 2 1
Unit cell lengths	90.696, 90.696, 122.950
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.690 - 2.000
R-factor	0.17947
Rwork	0.178
R-free	0.19937
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1d3h
RMSD bond length	0.008
RMSD bond angle	1.085
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.740	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.088	0.238
Number of reflections	40134
<I/σ(I)>	14.3	6.1
Completeness [%]	100.0	100
Redundancy	5.6	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	293	drops: 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 293K