7K3X

SGMGCIT segment 58-64 from Keratin-8 with G62C mutation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	4.740, 46.170, 10.330
Unit cell angles	90.00, 103.33, 90.00

Refinement procedure

Resolution	23.086 - 1.705
Rwork	0.247
R-free	0.24810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ideal beta strand
RMSD bond length	0.011
RMSD bond angle	1.908
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.192	0.123	0.947
Rmeas	0.219	0.139	1.149
Rpim	0.102	0.062	0.636
Total number of observations	2087
Number of reflections	472	56	40
<I/σ(I)>	4.3
Completeness [%]	93.5	94.9	71.4
Redundancy	4.4	4.8	2.6
CC(1/2)		0.976	0.026

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.2M sodium citrate tribasic dehydrate, 0.1M HEPES (pH 7.5), 20% v/v 2-propanol