4WVE

Crystal structure of the Staphylococcus aureus SasG G52-E2-G53 module

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	39.861, 45.628, 60.359
Unit cell angles	84.76, 83.22, 78.60

Refinement procedure

Resolution	59.790 - 1.600
R-factor	0.2093
Rwork	0.207
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tip
RMSD bond length	0.014
RMSD bond angle	1.725
Data reduction software	XDS (0.2.17)
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.790	59.790	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.089	0.078	0.511
Rpim	0.050	0.041	0.278
Total number of observations	225293	1417	11260
Number of reflections	53868
<I/σ(I)>	15.8	39	4.6
Completeness [%]	98.9	98.8	97.9
Redundancy	4.3	4.3	4.3
CC(1/2)	0.992	0.990	0.929

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M magnesium chloride, 0.1 M HEPES, 30% PEG400, pH 7.5