5NES

Discovery, crystal structures and atomic force microscopy study of thioether ligated D,L-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-20
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.036790
Spacegroup name	P 1
Unit cell lengths	45.201, 48.527, 52.562
Unit cell angles	84.92, 79.98, 80.61

Refinement procedure

Resolution	47.784 - 1.606
R-factor	0.1436
Rwork	0.142
R-free	0.16400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oxc
RMSD bond length	0.007
RMSD bond angle	0.918
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.784	1.700
High resolution limit [Å]	1.606	1.606
Rmeas	0.032
Number of reflections	51247
<I/σ(I)>	23.48	11.32
Completeness [%]	90.6	82.9
Redundancy	1.78
CC(1/2)		0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.005 M Cobalt(II) chloride hexahydrate, 0.1M HEPES, 12% Polyethylene glycol 3350,