3TQF

Structure of the Hpr(Ser) kinase/phosphatase from Coxiella burnetii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-28
Detector	MAR CCD 165 mm
Wavelength(s)	0.979
Spacegroup name	P 41 3 2
Unit cell lengths	149.451, 149.451, 149.451
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.450 - 2.800
R-factor	0.25046
Rwork	0.250
R-free	0.26509
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.932
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	105.680	2.850
High resolution limit [Å]	2.800	2.800
Number of reflections	14561
<I/σ(I)>	47.4	3.9
Completeness [%]	99.6	99.3
Redundancy	23	17.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	298	0.2 M sodium chloride, 0.1 M Na/K phosphate, pH 6.2, 20% PEG1000, VAPOR DIFFUSION, SITTING DROP, temperature 298K