8TS4

Crystal structure of T. Brucei hypoxanthine guanine phosphoribosyltransferase in complex with [2S,4S]-4-Guanin-9-yl-2-(2-phosphonoethoxymethyl)-1-N-(3-phosphonopropionyl)pyrrolidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.95373
Spacegroup name	P 42 21 2
Unit cell lengths	93.031, 93.031, 105.701
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.950 - 2.200
R-factor	0.175
Rwork	0.171
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.025
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.953	2.250
High resolution limit [Å]	2.197	2.200
Number of reflections	24294	1680
<I/σ(I)>	18.4	3.5
Completeness [%]	99.9
Redundancy	4
CC(1/2)	0.990	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M MgCl2 , 0.1 M Bis-Tris, pH 5.0, 20% 3350