8B5T

Crystal structure of Quinonoid dihydropteridine reductase from Leishmania major

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-08
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.92045
Spacegroup name	P 32 2 1
Unit cell lengths	78.986, 78.986, 187.649
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.500 - 2.100
R-factor	0.1848
Rwork	0.182
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dir
RMSD bond length	0.009
RMSD bond angle	1.569
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.500	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.072	0.781
Number of reflections	39899	3192
<I/σ(I)>	19	2.9
Completeness [%]	99.2	98.1
Redundancy	8.4	8.8
CC(1/2)	0.990	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	293	15% PEG4000, 0.2M MgCl2, 0.1M Na ACETATE pH 5.5