4RK8

Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A356

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	90.820, 90.820, 122.851
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.410 - 2.220
R-factor	0.14385
Rwork	0.142
R-free	0.17659
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3js3
RMSD bond length	0.018
RMSD bond angle	2.117
Data reduction software	HKL-2000
Phasing software	auto (MR)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.410	2.340
High resolution limit [Å]	2.220	2.220
Number of reflections	28102
Completeness [%]	95.1

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