3JQ7

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 6-phenylpteridine-2,4,7-triamine (DX2)

Replaces:  3BME

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	74.538, 90.029, 82.359
Unit cell angles	90.00, 115.49, 90.00

Refinement procedure

Resolution	74.330 - 1.800
R-factor	0.154
Rwork	0.152
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c7v
RMSD bond length	0.014
RMSD bond angle	1.501
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]	74.340	74.340	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.036	0.020	0.250
Total number of observations		7976	38767
Number of reflections	90613
<I/σ(I)>	11.6	19.4	3
Completeness [%]	99.7	95.4	100
Redundancy	2.8	2.8	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