3BMO

Structure of Pteridine Reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor (Compound AX4)

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	74.730, 90.987, 82.818
Unit cell angles	90.00, 115.79, 90.00

Refinement procedure

Resolution	22.380 - 1.600
R-factor	0.11997
Rwork	0.118
R-free	0.15029
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.644
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]	23.780	23.780	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge	0.047	0.029	0.300
Number of reflections	125691
<I/σ(I)>	12.2	18	2.4
Completeness [%]	96.0	98.6	91.4
Redundancy	3.5	3.4	3.3

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