4CL8

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	2011-03-21
Detector	RIGAKU R-AXIS IV IMAGING PLATE
Spacegroup name	P 1 21 1
Unit cell lengths	74.430, 89.420, 82.220
Unit cell angles	90.00, 115.53, 90.00

Refinement procedure

Resolution	34.370 - 2.200
R-factor	0.15168
Rwork	0.149
R-free	0.20696
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.013
RMSD bond angle	1.787
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.710	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.196	0.660
Number of reflections	49452
<I/σ(I)>	7.4	3
Completeness [%]	100.0	100
Redundancy	3.2	3.2

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