4F27

Crystal structures reveal the multi-ligand binding mechanism of the Staphylococcus aureus ClfB

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	2009-11-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 31 2 1
Unit cell lengths	70.983, 70.983, 174.908
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.783 - 1.917
R-factor	0.1909
Rwork	0.189
R-free	0.22590
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.331
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXS
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.783	2.356	1.968
High resolution limit [Å]	1.917	2.253	1.917
Number of reflections	45741
Completeness [%]	100.0	88	74

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291	0.1M sodium citrate tribasic dehydrate, 20% 2-propanol, 20% PEG 4000, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K