6FHD

Crystal Structure of the Amyloid-like, out-of-register beta-sheets, polymorph of the LFKFFK segment from the S. aureus PSMalpha3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	41.030, 11.730, 24.610
Unit cell angles	90.00, 121.89, 90.00

Refinement procedure

Resolution	19.300 - 1.850
R-factor	0.1728
Rwork	0.171
R-free	0.18690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ideal beta-strand of poly-alanine
RMSD bond length	0.017
RMSD bond angle	1.893
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]	19.300	19.300	1.960
High resolution limit [Å]	1.850	5.550	1.850
Rmerge	0.284	0.219	0.547
Rmeas	0.292	0.232	0.563
Number of reflections	913	35	148
<I/σ(I)>	9.07	9.71	5.61
Completeness [%]	96.3	87.5	91.9
Redundancy	17.636	14.857	17.5
CC(1/2)	0.993	0.998	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Reservoir contained 0.1 M Sodium acetate pH 5.1 , 45 %w/v PEG 400, 0.09 M LiSO4