3JQD

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (DX7)

Replaces:  3BMJ

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	2005-05-20
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.87300
Spacegroup name	P 1 21 1
Unit cell lengths	74.641, 90.731, 84.636
Unit cell angles	90.00, 115.33, 90.00

Refinement procedure

Resolution	38.400 - 1.600
R-factor	0.181
Rwork	0.179
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c7v
RMSD bond length	0.007
RMSD bond angle	1.154
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]	38.980	38.980	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge	0.089	0.053	0.332
Total number of observations		10388	47843
Number of reflections	108123
<I/σ(I)>	10.2	9.3	2.2
Completeness [%]	81.7	71	84.9
Redundancy	3.1	3.5	2.9

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