6FGR

Crystal Structure of the Amyloid-like IIKIIK Segment from the S. aureus Biofilm-associated PSMalpha4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-08
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.8729
Spacegroup name	P 1
Unit cell lengths	4.830, 22.380, 23.060
Unit cell angles	107.00, 90.01, 96.20

Refinement procedure

Resolution	18.210 - 1.500
R-factor	0.1869
Rwork	0.183
R-free	0.22150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ideal beta-strand of poly-ala
RMSD bond length	0.010
RMSD bond angle	1.903
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	18.210	18.210	1.560
High resolution limit [Å]	1.500	5.620	1.500
Rmerge	0.206	0.096	0.622
Rmeas	0.217	0.100	0.694
Total number of observations	13816
Number of reflections	1397	20	158
<I/σ(I)>	7.18	12.38	2.39
Completeness [%]	95.0	90.9	89.3
Redundancy	9.89	12.05	4.873
CC(1/2)	0.994	1.000	0.744

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Reservoir contained 0.2M Ammonium sulfate, 20% polyethylene glycol 3350