3IX2

CRYSTAL STRUCTURE OF PURINE NUCLEOSIDE PHOSPHORYLASE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH ACYCLOVIR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-02
Detector	MAR scanner 300 mm plate
Wavelength(s)	1.427
Spacegroup name	P 21 21 2
Unit cell lengths	105.177, 135.759, 41.434
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.940 - 2.100
R-factor	0.18653
Rwork	0.183
R-free	0.26197
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n3i
RMSD bond length	0.022
RMSD bond angle	2.388
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.940	2.200
High resolution limit [Å]	2.100	2.100
Rmerge	0.080	0.200
Number of reflections	35559
<I/σ(I)>	10	3
Completeness [%]	90.0	90
Redundancy	7	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	100 mM Tris, pH 8.0, 25%PEG 3350, and 25 mM MgCl2