4F20

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	2009-10-22
Detector	ADSC QUANTUM 315
Spacegroup name	P 31 2 1
Unit cell lengths	70.088, 70.088, 175.760
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.368 - 2.502
R-factor	0.2261
Rwork	0.224
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f27
RMSD bond length	0.003
RMSD bond angle	0.783
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.368	34.371	2.659
High resolution limit [Å]	2.502	4.544	2.502
Number of reflections	17640
Completeness [%]	100.0	98	70

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291	0.1M sodium citrate tribase dehydrate pH5.6, 20% 2-proparol, 20% polyethylene glycol 4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K