3JQF

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 1,3,5-triazine-2,4,6-triamine (AX2)

Replaces:  3BMM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.1
Synchrotron site	SRS
Beamline	PX14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-09-17
Detector	ADSC QUANTUM 4
Wavelength(s)	1.48800
Spacegroup name	P 1 21 1
Unit cell lengths	74.549, 90.241, 82.407
Unit cell angles	90.00, 115.57, 90.00

Refinement procedure

Resolution	23.380 - 1.600
R-factor	0.147
Rwork	0.145
R-free	0.18600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c7v
RMSD bond length	0.017
RMSD bond angle	1.601
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.380	23.380	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge	0.034	0.023	0.347
Total number of observations		9428	53045
Number of reflections	119467
<I/σ(I)>	12.4	16.4	2.1
Completeness [%]	92.5	96	88
Redundancy	3	2.3	3.2

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