5L4N

Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 1

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	2014-10-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	94.699, 104.250, 137.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.970 - 2.350
R-factor	0.16574
Rwork	0.163
R-free	0.21780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bfa
RMSD bond length	0.017
RMSD bond angle	1.878
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.700	2.480
High resolution limit [Å]	2.350	2.350
Rmerge	0.129	0.431
Number of reflections	54151
<I/σ(I)>	7.5	2.7
Completeness [%]	95.3	97.1
Redundancy	3.4	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Protein solution: 12.5 mg/mL in 20 mM Sodium Acetate pH5.3 and 10 mM DTT. Crystallisation buffer: 12% PEG 4600, 100 mM Sodium Acetate buffer pH 5.5 and 120-160 mM Calcium Acetate