6FHC

Crystal Structure of the Amyloid-like hexametric polymorph of the LFKFFK segment from the S. aureus PSMalpha3

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	2014-07-24
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.8729
Spacegroup name	P 65
Unit cell lengths	35.791, 35.791, 9.632
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.000 - 1.510
R-factor	0.1224
Rwork	0.118
R-free	0.16230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ideal Beta-strand of poly-alanine
RMSD bond length	0.016
RMSD bond angle	1.995
Data reduction software	XDS
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.126	0.063	0.787
Rmeas	0.131	0.066	0.831
Rpim	0.034	0.017	0.258
Number of reflections	1179	132	118
<I/σ(I)>	5.4
Completeness [%]	97.4	98.5	98.3
Redundancy	13.8	15.1	9.6
CC(1/2)		0.999	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Reservoir contained 0.2M potassium thiocyanate, 20% Polyethylene glycol 3350