8FX3

Crystal structure of the Trypanosoma cruzi hypoxanthine-guanine-xanthine phosphoribosyltransferase (HGXPRT), isoform D, bound to Immucillin-GP, showing the structure of the complete active site in its open conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	120
Detector technology	PIXEL
Collection date	2018-04-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97937
Spacegroup name	P 21 21 21
Unit cell lengths	59.913, 80.336, 90.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.880 - 1.310
R-factor	0.191
Rwork	0.190
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tc2
RMSD bond length	0.016
RMSD bond angle	1.726
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.880	1.330
High resolution limit [Å]	1.310	1.310
Rpim	0.047	0.822
Number of reflections	97932	2209
<I/σ(I)>	19.9
Completeness [%]	93.1
Redundancy	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	0.2 M lithium sulfate, 24% PEG3350, 0.1 M HEPES, pH 8.0