6S6N

Crystal structure of the Gorilla LL37(17-29) antimicrobial peptide

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	2018-05-12
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.873
Spacegroup name	P 61 2 2
Unit cell lengths	41.150, 41.150, 57.280
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.640 - 1.100
R-factor	0.1613
Rwork	0.160
R-free	0.17880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Poly Ala alpha-helix
RMSD bond length	0.014
RMSD bond angle	1.708
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.640	35.640	1.130
High resolution limit [Å]	1.100	4.910	1.100
Rmerge	0.056	0.042	0.552
Rmeas	0.057	0.044	0.598
Total number of observations	222293
Number of reflections	12186	184	808
<I/σ(I)>	31.12	63.46	3.14
Completeness [%]	99.4	100	92.1
Redundancy	18.242	16.598	6.433
CC(1/2)	0.999	0.998	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Reservoir contained 0.1 M HEPES pH 7.5, 1.4 M sodium citrate