5DJJ

Structure of M. tuberculosis CysQ, a PAP phosphatase with PO4 and 2Mg bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.12709
Spacegroup name	P 21 21 21
Unit cell lengths	40.050, 57.832, 101.643
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.925 - 1.501
R-factor	0.1572
Rwork	0.156
R-free	0.17550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5djf
RMSD bond length	0.010
RMSD bond angle	1.332
Data scaling software	XSCALE (July 4, 2012)
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.925	1.540
High resolution limit [Å]	1.500	1.500
Rmerge	0.035	0.398
Number of reflections	38026
<I/σ(I)>	20.44	3.12
Completeness [%]	98.6	96.1
Redundancy	3.53	3.42

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298.15	0.1 M magnesium acetate, 35% PEG550 MME, 0.1 M Bis-Tris-HCl