5NEY

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	C 1 2 1
Unit cell lengths	94.925, 45.748, 103.850
Unit cell angles	90.00, 114.98, 90.00

Refinement procedure

Resolution	47.428 - 1.550
R-factor	0.1863
Rwork	0.185
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oxc
RMSD bond length	0.008
RMSD bond angle	1.052
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]	47.430	1.640
High resolution limit [Å]	1.550	1.550
Rmeas	0.070	0.532
Number of reflections	53265
<I/σ(I)>	12.44	2.58
Completeness [%]	89.6	87.3
Redundancy	2.23
CC(1/2)		0.754

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	291	0.5 M Ammonium Sulfate, 0.1M Sodium citrate tribasic dehydrate, 1.0 M Lithium sulfate monohydrate, pH 5.6