4RR4

Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A367

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97852
Spacegroup name	P 32 2 1
Unit cell lengths	91.380, 91.380, 122.441
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.690 - 2.380
R-factor	0.16622
Rwork	0.164
R-free	0.20739
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4js3
RMSD bond length	0.012
RMSD bond angle	1.623
Data reduction software	HKL-2000
Phasing software	auto (MR)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.690	2.510
High resolution limit [Å]	2.380	2.380
Number of reflections	23023
Completeness [%]	94.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	293	0.1M acetate pH 4.8, 40 mM UDAO, 20.8 mM N,N-dimethyldecylamine-N-oxide (DDAO), 2mM DHO, 1.6-1.8M ammonium sulfate, 1 mM inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 293K