6APT

Trypanosoma brucei hypoxanthine guanine phosphoribosyltransferase 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	2016-12-06
Detector	ADSC QUANTUM 270
Wavelength(s)	0.95369
Spacegroup name	P 2 2 21
Unit cell lengths	44.676, 94.401, 110.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.676 - 1.795
R-factor	0.1991
Rwork	0.198
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jsq
RMSD bond length	0.012
RMSD bond angle	1.244
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]	47.530	1.830
High resolution limit [Å]	1.790	1.790
Rmerge		0.929
Rpim	0.045	0.316
Number of reflections	43878
<I/σ(I)>	11.3	2.6
Completeness [%]	98.8	88
Redundancy	5.5	9.9

Crystallization Conditions

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