4IF4

Crystal Structure of the Magnesium and beryllofluoride-activated VraR from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0809
Spacegroup name	H 3
Unit cell lengths	110.603, 110.603, 284.292
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.981 - 2.350
R-factor	0.183
Rwork	0.181
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.030
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8_1068)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.390
High resolution limit [Å]	2.350	6.370	2.350
Rmerge	0.060	0.026	0.777
Number of reflections	52999
<I/σ(I)>	12.5	66.5	1.9
Completeness [%]	98.6	99	97.7
Redundancy	5.8	5.9	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.7	277	100 mM sodium cacodylate, 200 mM LiSO4, 9% (w/v) PEG 8000, pH 6.7, VAPOR DIFFUSION, temperature 277K