3JQ6

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 6,7-bis(1-methylethyl)pteridine-2,4-diamine (DX1)

Replaces:  3BMD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2005-12-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97550
Spacegroup name	P 1 21 1
Unit cell lengths	74.141, 89.468, 84.342
Unit cell angles	90.00, 115.48, 90.00

Refinement procedure

Resolution	30.660 - 1.800
R-factor	0.152
Rwork	0.150
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c7v
RMSD bond length	0.011
RMSD bond angle	1.305
Data reduction software	MOSFLM (3.2.5)
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]	30.660	30.660	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.080	0.044	0.364
Total number of observations		12998	57782
Number of reflections	92014
<I/σ(I)>	13.5	10	1.9
Completeness [%]	99.9	98.4	100
Redundancy	4.3	4.4	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