5DBL

Crystal structure of the Staphylococcus aureus SasG E1-G52 Y625W mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-09-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	69.046, 34.970, 69.166
Unit cell angles	90.00, 104.89, 90.00

Refinement procedure

Resolution	33.422 - 1.600
R-factor	0.1757
Rwork	0.174
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tip
RMSD bond length	0.006
RMSD bond angle	0.992
Data reduction software	XDS (November 3, 2014)
Data scaling software	XDS (November 3, 2014)
Phasing software	PHASER (2.5.1)
Refinement software	PHENIX (dev_1839)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.490	33.490	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.061	0.026	0.730
Rpim	0.040	0.017	0.484
Total number of observations	67910	425	3195
Number of reflections	21092
<I/σ(I)>	11.1	34.8	1.6
Completeness [%]	99.0	90.8	98.5
Redundancy	3.2	3.2	3.2
CC(1/2)	0.999	1.000	0.771

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	100 mM citrate pH 5, 20% PEG 6000