3JQG

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 6-[(4-methoxybenzyl)sulfanyl]pyrimidine-2,4-diamine (AX6)

Replaces:  3BMR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-05-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.87300
Spacegroup name	P 1 21 1
Unit cell lengths	74.531, 89.845, 82.437
Unit cell angles	90.00, 115.53, 90.00

Refinement procedure

Resolution	53.200 - 1.900
R-factor	0.214
Rwork	0.211
R-free	0.26700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c7v
RMSD bond length	0.014
RMSD bond angle	1.531
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.200	2.010
High resolution limit [Å]	1.900	1.900
Rmerge	0.092	0.290
Number of reflections	74417
<I/σ(I)>		1.9
Completeness [%]	96.5
Redundancy	2.4	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	2-3M Sodium acetate, 10-100mM Sodium citrate, pH 4.0-6.0, VAPOR DIFFUSION, temperature 293K