5DJH

Structure of M. tuberculosis CysQ, a PAP phosphatase with AMP, PO4, and 3Mg 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	40.636, 58.140, 101.198
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.168 - 1.451
R-factor	0.1497
Rwork	0.149
R-free	0.16870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5djf
RMSD bond length	0.006
RMSD bond angle	1.173
Data scaling software	XSCALE (July 4, 2012)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.168	1.490
High resolution limit [Å]	1.451	1.451
Rmerge	0.033	0.387
Number of reflections	42861
<I/σ(I)>	23.87	3.47
Completeness [%]	99.2	99.2
Redundancy	3.53	3.48

Crystallization Conditions

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