1SXV

1.3A Crystal structure of rv3628, Mycobacterium tuberculosis inorganic pyrophosphatase (PPase) at pH5.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	120
Detector technology	CCD
Collection date	2004-03-06
Detector	ADSC QUANTUM 4
Wavelength(s)	0.93400
Spacegroup name	P 63 2 2
Unit cell lengths	98.460, 98.460, 97.353
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	84.500 - 1.300
R-factor	0.15514
Rwork	0.154
R-free	0.16945
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2prd
RMSD bond length	0.013
RMSD bond angle	1.667
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.500	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.063	0.683
Number of reflections	68086
<I/σ(I)>	32	3.15
Completeness [%]	99.2	98.2
Redundancy	8.2	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	1.7 M ammonium sulphate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K