4OXR

Structure of Staphylococcus pseudintermedius metal-binding protein SitA in complex with Manganese

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.93930
Spacegroup name	I 1 2 1
Unit cell lengths	80.580, 57.490, 112.349
Unit cell angles	90.00, 101.95, 90.00

Refinement procedure

Resolution	39.417 - 2.000
R-factor	0.1856
Rwork	0.183
R-free	0.23320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1psz
RMSD bond length	0.010
RMSD bond angle	1.453
Data reduction software	MOSFLM
Refinement software	PHENIX ((phenix.refine: dev_1593))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.450	2.050
High resolution limit [Å]	2.000	2.000
Rmerge		0.614
Number of reflections	33582
<I/σ(I)>	11.4	4.7
Completeness [%]	98.2	96.9
Redundancy	3.4	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1,1,1,3,3,3-hexafluoro-2-propanol