4CLO

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Collection date	2011-06-16
Detector	RIGAKU R-AXIS IV IMAGING PLATE
Spacegroup name	P 1 21 1
Unit cell lengths	74.124, 89.243, 84.382
Unit cell angles	90.00, 115.27, 90.00

Refinement procedure

Resolution	19.730 - 1.880
R-factor	0.15918
Rwork	0.157
R-free	0.20354
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.014
RMSD bond angle	1.714
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.720	1.980
High resolution limit [Å]	1.880	1.880
Rmerge	0.050	0.210
Number of reflections	75665
<I/σ(I)>	20.5	6.6
Completeness [%]	94.0	81.1
Redundancy	4.6	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				RESERVOIR CONTAINED 1.7-2.7 M SODIUM ACETATE, 20-50 MM SODIUM CITRATE PH 4.5-5.0