5NGQ

Bicyclic antimicrobial peptides

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	2015-12-07
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.999990
Spacegroup name	C 1 2 1
Unit cell lengths	94.708, 45.875, 88.218
Unit cell angles	90.00, 94.21, 90.00

Refinement procedure

Resolution	47.230 - 1.170
R-factor	0.134
Rwork	0.132
R-free	0.15700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oxc
RMSD bond length	0.009
RMSD bond angle	1.160
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]	47.226	1.240
High resolution limit [Å]	1.170	1.170
Rmeas	0.038	0.359
Number of reflections	125097
<I/σ(I)>	17.74	3.06
Completeness [%]	97.2	87.6
Redundancy	3.1
CC(1/2)		0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M sodium acetate trihydrate pH 4.6 and 2.0 M ammonium sulfate.