3KVK

Crystal structure of human dihydroorotate dehydrogenase (DHODH) with amino-benzoic acid inhibitor 641 at 2.05A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-10-16
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	90.908, 90.908, 123.077
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.560 - 2.050
R-factor	0.186
Rwork	0.185
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1d3g
RMSD bond length	0.004
RMSD bond angle	0.900
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.164	0.072	0.902
Number of reflections	37082
<I/σ(I)>	6.6
Completeness [%]	98.8	99.6	92.5
Redundancy	9.6	11.1	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	2.4 M AMMONIUM SULFATE, 15% GLYCEROL, 0.1 M NA-ACETATE, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K