3JQE

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (DX8)

Replaces:  3BMK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-01-26
Detector	RIGAKU
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	74.575, 89.421, 82.372
Unit cell angles	90.00, 115.56, 90.00

Refinement procedure

Resolution	34.320 - 2.000
R-factor	0.155
Rwork	0.152
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c7v
RMSD bond length	0.012
RMSD bond angle	1.431
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]	34.320	34.320	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.082	0.053	0.221
Total number of observations		9432	41756
Number of reflections	62121
<I/σ(I)>	24.4	7.8	2.4
Completeness [%]	94.4	98.1	88.1
Redundancy	5	4.5	4.9

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