2BFA

Leishmania major pteridine reductase 1 in complex with NADP and CB3717

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	94.538, 103.834, 137.045
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.500 - 2.700
R-factor	0.205
Rwork	0.203
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e92
RMSD bond length	0.007
RMSD bond angle	0.987
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.140	0.410
Number of reflections	35456
<I/σ(I)>	9.8	2.9
Completeness [%]	92.7	85
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5	293	15 MG/ML PROTEIN, 0.1M NAAC/HAC BUFFER PH 5.5, 10% MPEG 5000, 0.065M CAAC2, 293K