6RXC

Leishmania major pteridine reductase 1 (LmPTR1) in complex with inhibitor 4 (NMT-C0026)

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	2015-10-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	95.267, 103.445, 136.749
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.500 - 2.100
R-factor	0.21586
Rwork	0.213
R-free	0.26082
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5l4n
RMSD bond length	0.011
RMSD bond angle	1.923
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.500	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.110	0.383
Rmeas	0.124	0.434
Rpim	0.057	0.200
Number of reflections	78229	11390
<I/σ(I)>	8.2	3.6
Completeness [%]	98.7	99.4
Redundancy	4.5	4.5
CC(1/2)	0.990	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.3	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