7NPQ

Crystal structure of the human LL37(17-29) I24C mutant 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	2019-12-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 41 21 2
Unit cell lengths	34.920, 34.920, 44.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.490 - 1.500
R-factor	0.1803
Rwork	0.179
R-free	0.19170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDBid 6S6M with residues mutated to alanine
RMSD bond length	0.012
RMSD bond angle	1.946
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.490	27.490	1.550
High resolution limit [Å]	1.500	10.000	1.500
Rmerge	0.052	0.018	0.658
Rmeas	0.056	0.020	0.751
Total number of observations	35742
Number of reflections	4721	22	383
<I/σ(I)>	19.87	28.96	2.17
Completeness [%]	99.0	88	91
Redundancy	7.571	3.864	3.773
CC(1/2)	0.999	1.000	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	The LL-37(17-29) I24C peptide was mixed with 0.1mM DTT in water: Reservoir contained 2.8 M sodium acetate trihydrate pH 7.0