5KNP

Crystal structure of Mycobacterium tuberculosis hypoxanthine guanine phosphoribosyltransferase in complex with [3S,4R]-(4-(Hypoxanthin-9-yl)pyrrolidin-3-yl)-oxymethanephosphonic 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	2013-11-15
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	55.264, 85.678, 154.586
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.440 - 2.450
R-factor	0.235
Rwork	0.230
R-free	0.29790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rht
RMSD bond length	0.005
RMSD bond angle	0.558
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	46.440
High resolution limit [Å]	2.450
Rmerge	0.119
Number of reflections	27104
<I/σ(I)>	8
Completeness [%]	97.7
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	The well solution: 20% PEG8000, 0.1 M Tris-HCl pH 8.5 and 0.2 M MgCl2. The drop consisted of an equal volume of well solution and protein inhibitor complex