4EF8

Crystal structure of dihydroorotate dehydrogenase from Leishmania major in complex with Phenyl isothiocyanate

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	2011-11-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.461
Spacegroup name	P 61
Unit cell lengths	144.190, 144.190, 69.870
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.430 - 1.560
R-factor	0.17726
Rwork	0.176
R-free	0.19352
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gye
RMSD bond length	0.004
RMSD bond angle	1.275
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]	22.430	1.650
High resolution limit [Å]	1.560	1.560
Rmerge	0.077	0.218
Number of reflections	116828
<I/σ(I)>	18.2	7.8
Completeness [%]	99.9	99.9
Redundancy	8.8	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	295	0.1M SODIUM CITRATE TRIBASIC DIHYDRATE pH 5.6, 1.3M LITHIUM SULFATE, 0.3M AMMONIUM SULFATE, VAPOR DIFFUSION, SITTING DROP, temperature 295K