4IJA

Structure of S. aureus methicillin resistance factor MecR2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	66.470, 73.220, 157.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.220 - 2.100
R-factor	0.191
Rwork	0.190
R-free	0.22940
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXS
Refinement software	BUSTER (2.8.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.220	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.087	0.716
Number of reflections	45488
<I/σ(I)>	19.8
Completeness [%]	99.6	98.7
Redundancy	8.8	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293	Crystals suitable for structure analysis were obtained at 5.4mg/ml protein concentration in 20 mM Tris-HCl, 200 mM NaCl, pH7.4 by using 0.2M NaCl, 20% PEG 1000, 0.1M KH2PO4/Na2HPO4, pH6.2 as reservoir solution. Crystals were cryo-protected with reservoir solution supplemented with 30% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 293K