2BFM

Leishmania major pteridine reductase 1 in complex with NADP and trimethoprim

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	94.703, 104.443, 138.061
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.500 - 2.600
R-factor	0.255
Rwork	0.253
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e92
RMSD bond length	0.010
RMSD bond angle	1.387
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]	25.000	2.700
High resolution limit [Å]	2.600	2.600
Rmerge	0.090	0.260
Number of reflections	41645
<I/σ(I)>	14.4	5.5
Completeness [%]	98.2	96.4
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5	293	15 MG/ML PROTEIN, 0.1M NAAC/HAC BUFFER PH 5.5, 14% MPEG 5000, 0.06M CAAC2, 293K