6S6M

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

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	2018-07-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 61 2 2
Unit cell lengths	41.450, 41.450, 57.470
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.500 - 1.350
R-factor	0.2357
Rwork	0.232
R-free	0.26790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.613
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]	19.500	19.500	1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmerge	0.056	0.032	0.788
Rmeas	0.060	0.037	0.839
Total number of observations	59815
Number of reflections	6782	92	505
<I/σ(I)>	21.46	35.67	3.53
Completeness [%]	98.7	86.8	99.8
Redundancy	8.82	6.065	8.851
CC(1/2)	0.997	0.997	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Reservoir contained 0.2 M Sodium Acetate, 0.1 M TRIS pH 8.5, 30 %w/v PEG 4K