8OF2

Trypanosoma brucei pteridine reductase 1 (TbPTR1) in complex with 2,4,6 triamminopyrimidine (TAP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-26
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	74.770, 91.052, 83.027
Unit cell angles	90.00, 115.63, 90.00

Refinement procedure

Resolution	74.860 - 1.480
R-factor	0.16358
Rwork	0.162
R-free	0.19465
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.789
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.860	1.560
High resolution limit [Å]	1.480	1.480
Rmerge	0.064	0.586
Rmeas	0.074	0.678
Rpim	0.036	0.337
Number of reflections	161484	24272
<I/σ(I)>	8.6	2.2
Completeness [%]	96.9	99.9
Redundancy	3.8	3.9
CC(1/2)	0.997	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	294	2-2.5 M sodium acetate, 0.1 M sodium citrate, pH5