4F24

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	2011-04-24
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	94.423, 94.423, 86.717
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.227 - 2.509
R-factor	0.2355
Rwork	0.233
R-free	0.28870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f27
RMSD bond length	0.010
RMSD bond angle	1.169
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.6.3_473))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.211	47.220	2.703
High resolution limit [Å]	2.509	4.289	2.508
Number of reflections	13816
Completeness [%]	100.0	100	97

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.2M LiSO4, 0.1M Tris-HCl pH8.5, 30% polyethylene glycol 4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K