4HT4

Molecular Basis of Vancomycin Resistance Transfer in Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH ANOMALOUS
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 64 2 2
Unit cell lengths	63.226, 63.226, 313.756
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.509 - 2.907
R-factor	0.2322
Rwork	0.229
R-free	0.28640
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	0.738
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.950
High resolution limit [Å]	2.900	7.870	2.900
Rmerge	0.097	0.067	0.261
Number of reflections	8865
<I/σ(I)>	11.4
Completeness [%]	97.7	96	79.7
Redundancy	20.3	17.5	13.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	16% PEG 8,000, 120 mM calcium acetate, 80 mM sodium cacolydate, and 20% glycerol v/v , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K