3BMQ

Structure of Pteridine Reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor (Compound AX5)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.1
Synchrotron site	SRS
Beamline	PX14.1
Temperature [K]	100
Spacegroup name	P 1 21 1
Unit cell lengths	74.723, 91.162, 82.832
Unit cell angles	90.00, 115.72, 90.00

Refinement procedure

Resolution	74.540 - 1.700
R-factor	0.134
Rwork	0.131
R-free	0.17800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.731
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.625	13.280	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge	0.055	0.038	0.147
Total number of observations		17029	79587
Number of reflections	94013
<I/σ(I)>	8.4	13.6	4.3
Completeness [%]	85.8	91.8	90.6
Redundancy	5.6	5.2	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	2-3M sodium acetate, 10-100mM sodium citrate, pH 4.5, vapor diffusion, hanging drop, temperature 293K