4Z71

Crystal structure of inorganic pyrophosphatase from Mycobacterium tuberculosis in complex with Mg ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 32 2 1
Unit cell lengths	101.695, 101.695, 81.154
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.700 - 1.850
R-factor	0.176
Rwork	0.174
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wcf
RMSD bond length	0.004
RMSD bond angle	0.990
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall
Low resolution limit [Å]	39.000
High resolution limit [Å]	1.850
Number of reflections	39587
<I/σ(I)>	36.8
Completeness [%]	100.0
Redundancy	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	294	GROWN IN 9% PEG 4,000, 100 MM HEPES, AND 100 MM CACL2, TRANSFERRED TO SAME EXCEPT 100 MM MGCL2 INSTEAD OF CACL2 , PH 7.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K