3JQ9

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (AX1)

Replaces:  3BML

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-09-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00640
Spacegroup name	P 1 21 1
Unit cell lengths	74.253, 89.201, 84.569
Unit cell angles	90.00, 115.69, 90.00

Refinement procedure

Resolution	76.250 - 2.300
R-factor	0.233
Rwork	0.231
R-free	0.28600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c7v
RMSD bond length	0.007
RMSD bond angle	1.115
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.17)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	89.200	89.200	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.073	0.025	0.361
Total number of observations		3450	12447
Number of reflections	40166
<I/σ(I)>	8	12.7	2
Completeness [%]	90.9	97.2	64.3
Redundancy	2.9	2.4	3

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