7PXX

The crystal structure of Leishmania major Pteridine Reductase 1 in complex with substrate folic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-01-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	94.900, 103.750, 136.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.493 - 1.810
R-factor	0.2291
Rwork	0.227
R-free	0.26710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rxc
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.880	1.910
High resolution limit [Å]	1.810	1.810
Number of reflections	123220	17721
<I/σ(I)>	9.4
Completeness [%]	99.9
Redundancy	6.1
CC(1/2)	0.996	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Protein solution: 12.5 mg/mL in 20 mM Sodium Acetate pH 5.3 and 10 mM DTT; Crystallization buffer: 12% PEG4600, 100 mM Sodium Acetate pH 5.5 and 120-160 mM Calcium Acetate