2C7V

Structure of Trypanosoma brucei pteridine reductase (PTR1) in ternary complex with cofactor and the antifolate methotrexate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-07-30
Detector	RIGAKU IMAGE PLATE
Spacegroup name	P 1 21 1
Unit cell lengths	74.655, 90.244, 82.841
Unit cell angles	90.00, 115.76, 90.00

Refinement procedure

Resolution	74.540 - 2.200
R-factor	0.157
Rwork	0.153
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PBD ENTRY 1E92
RMSD bond length	0.013
RMSD bond angle	1.402
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.500	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.060	0.170
Number of reflections	50048
<I/σ(I)>	12.4	3.5
Completeness [%]	99.2	93.1
Redundancy	2.8	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7		PROTEIN BUFFER WAS 20 MM TRIS HCL, PH 7.0 WITH 1MM NADP, 1 MM METHOTREXATE AND 20 MM DITHIOTHREITOL, PROTEIN CONCENTRATION WAS 6 MG/ML. HANGING DROP RESERVOIR SOLUTION WAS 0.1 M SODIUM CACODYLATE PH 6.5 AND 1.4 M SODIUM ACETATE.