3KVM

Crystal structure of human dihydroorotate dehydrogenase (DHODH) with amino-benzoic acid inhibitor 951 at 2.00A 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	90.783, 90.783, 122.988
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.310 - 2.000
R-factor	0.19
Rwork	0.189
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1d3g
RMSD bond length	0.005
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]	100.000	100.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.140	0.059	0.894
Number of reflections	39888
<I/σ(I)>	7.3
Completeness [%]	99.3	99.6	94.6
Redundancy	7	8.1	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	298	2.4 M AMMONIUM SULFATE, 15% GLYCEROL, 0.1 M NA-ACETATE, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K