2FQI

dual binding modes of a novel series of DHODH inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Detector technology	CCD
Collection date	2003-01-22
Detector	MARRESEARCH
Wavelength(s)	1.05
Spacegroup name	P 32 2 1
Unit cell lengths	90.431, 90.431, 123.003
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.900 - 1.950
Rwork	0.185
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1D3G.pdb
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	MOSFLM
Data scaling software	CCP4 ((TRUNCATE))
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.050
High resolution limit [Å]	1.950	1.950
Rmerge	0.082	0.380
Number of reflections	47164
<I/σ(I)>	12.6	3.4
Completeness [%]	99.8	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	293	Drops were formed by mixing equal amounts of 20 mg/ml protein in 50 mM HEPES pH 7.7, 400 mM NaCl, 30% glycerol, 1 mM EDTA and 10 mM N,N-dimethylundecylamin-N-oxide (C11DAO) with a precipitant solution of 0.1 M acetate pH 4.6 5.0, 40 mM C11DAO, 20.8 mM N,N-dimethyldecylamine-N-oxide (DDAO), 2 mM dihydroorotate (DHO), 1.8 2.4 M ammonium sulfate, 1 mM compound. The hanging drops were incubated against 0.5 mL reservoir of 0.1 M acetate pH 4.8, 2.4 2.6 M ammonium sulfate and 30% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K