4JTU

Crystal structure of human dihydroorotate dehydrogenase (DHODH) with brequinar analogue

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	2012-04-21
Detector	RAYONIX MX-225
Wavelength(s)	0.97852
Spacegroup name	P 32 2 1
Unit cell lengths	90.620, 90.620, 123.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.480 - 1.900
R-factor	0.17249
Rwork	0.171
R-free	0.19887
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.375
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.480	78.480
High resolution limit [Å]	1.900	1.900
Number of reflections	44286
Completeness [%]	99.9	99.94

Crystallization Conditions

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