3JQB

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one (DX6)

Replaces:  3BMH

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 325 mm CCD
Wavelength(s)	0.87300
Spacegroup name	P 1 21 1
Unit cell lengths	74.671, 90.433, 82.564
Unit cell angles	90.00, 115.54, 90.00

Refinement procedure

Resolution	45.220 - 2.400
R-factor	0.195
Rwork	0.192
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c7v
RMSD bond length	0.007
RMSD bond angle	1.004
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.21)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.220	45.220	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge	0.110	0.081	0.129
Total number of observations		2890	14406
Number of reflections	38283
<I/σ(I)>	9.4	4.9	4.2
Completeness [%]	98.7	94.6	99.2
Redundancy	2.6	2.4	2.6

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