5NF0

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	2016-06-29
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.000030
Spacegroup name	P 21 21 21
Unit cell lengths	45.278, 99.966, 106.611
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.030 - 1.271
R-factor	0.1639
Rwork	0.163
R-free	0.18450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oxc
RMSD bond length	0.011
RMSD bond angle	1.260
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.030	1.350
High resolution limit [Å]	1.270	1.270
Rmeas	0.058	0.615
Number of reflections	120367	58803
<I/σ(I)>	13.95	2.2
Completeness [%]	94.1	88.8
Redundancy	3.31
CC(1/2)		0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.005 M Cadmium chloride hydrate