4CLE

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	2011-05-02
Detector	RIGAKU R-AXIS IV IMAGING PLATE
Spacegroup name	P 1 21 1
Unit cell lengths	74.100, 88.490, 84.240
Unit cell angles	90.00, 115.25, 90.00

Refinement procedure

Resolution	38.260 - 1.800
R-factor	0.15371
Rwork	0.152
R-free	0.19267
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c7v
RMSD bond length	0.013
RMSD bond angle	1.672
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.260	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.040	0.290
Number of reflections	87484
<I/σ(I)>	10.1	2.3
Completeness [%]	96.3	85.9
Redundancy	2.1	1.8

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