6EBS

Crystal structure of Leishmania major dihydroorotate dehydrogenase mutant H174A in complex with orotate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-08
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.541780
Spacegroup name	P 61
Unit cell lengths	144.279, 144.279, 69.913
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.580 - 2.050
R-factor	0.1677
Rwork	0.166
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gye
RMSD bond length	0.005
RMSD bond angle	1.051
Data scaling software	Aimless (0.5.1)
Phasing software	MOLREP (11.5.05)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.580	46.580	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.136	0.048	0.430
Number of reflections	52098	669	3935
<I/σ(I)>	14.2
Completeness [%]	99.8	99.1	97.6
Redundancy	7.6	8	3.3
CC(1/2)	0.996	0.999	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	293	0.1M sodium citrate tribasic dihydrate pH 5.9, 1.1M lithium sulfate, 0.3M ammonium sulfate