7K3Y

GGYAGAS segment 52-58 from Keratin-8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	9.430, 10.490, 16.630
Unit cell angles	88.85, 76.32, 74.06

Refinement procedure

Resolution	10.080 - 1.100
R-factor	0.1661
Rwork	0.163
R-free	0.19330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ideal beta strand
RMSD bond length	0.019
RMSD bond angle	1.517
Data reduction software	XDS (20180409)
Data scaling software	XSCALE (20180409)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	16.140	16.140	1.130
High resolution limit [Å]	1.100	4.670	1.100
Rmerge	0.157	0.092	0.285
Rmeas	0.208	0.118	0.373
Number of reflections	1830	28	43
<I/σ(I)>	4.29	6.68	1.86
Completeness [%]	76.2	93.3	23.2
Redundancy	2.146	2.143	2.14
CC(1/2)	0.984	0.995	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	2.5M sodium chloride, 100mM sodium acetate/acetic acid (pH 4.5), 0.2M lithium sulfate