6AQO

Crystal structure of hypoxanthine-guanine-xanthine phosphorybosyltranferase in complex with {[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)

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	CCD
Collection date	2017-03-18
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9536
Spacegroup name	P 1 21 1
Unit cell lengths	61.321, 107.841, 117.693
Unit cell angles	90.00, 96.33, 90.00

Refinement procedure

Resolution	41.320 - 2.640
R-factor	0.194
Rwork	0.191
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6AP3
RMSD bond length	0.003
RMSD bond angle	0.594
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.320	2.740
High resolution limit [Å]	2.638	2.640
Rmerge	0.065	0.555
Rpim	0.048	0.411
Number of reflections	44654
<I/σ(I)>	8.8	1.3
Completeness [%]	99.2	94
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293.15	25% PEG 3350, 0.2 M lithium sulfate and 0.1 M Bis-Tris