3TJX

Crystal Structure of Leishmania major dihydroorotate dehydrogenase mutant H174A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.4586
Spacegroup name	P 61
Unit cell lengths	143.660, 143.660, 69.680
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.520 - 1.640
R-factor	0.17163
Rwork	0.171
R-free	0.18870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gye
RMSD bond length	0.005
RMSD bond angle	1.112
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.520	1.730
High resolution limit [Å]	1.640	1.640
Rmerge	0.073	0.309
Number of reflections	100794
<I/σ(I)>	15.5	3.7
Completeness [%]	99.9	100
Redundancy	4.5	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	295	0.1M sodium citrate tribasic dihydrate, 1.3M lithium sulfate, 0.30M amonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 295K, pH 5.6