5HS5

Crystal structure of Staphylococcus aureus SarX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 31 2 1
Unit cell lengths	56.170, 56.170, 153.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.400 - 2.550
R-factor	0.23121
Rwork	0.228
R-free	0.28118
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.558
Phasing software	PHENIX
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.690
High resolution limit [Å]	2.550	2.550
Rmerge		0.451
Number of reflections	9620
<I/σ(I)>	19.7	5.8
Completeness [%]	99.2	99.6
Redundancy	15.1	14.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	289	0.01 M Iron (III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate,10%(v/v) Jeffamine M-600