6Q86

Structure of Fucosylated D-antimicrobial peptide SB4 in complex with the Fucose-binding lectin PA-IIL at 2.008 Angstrom resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-03-16
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000030
Spacegroup name	P 31 2 1
Unit cell lengths	55.600, 55.600, 150.621
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.151 - 2.008
R-factor	0.163
Rwork	0.157
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oxc
RMSD bond length	0.014
RMSD bond angle	0.835
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.151	48.151	2.120
High resolution limit [Å]	2.008	6.350	2.010
Rmerge		0.013	0.350
Rmeas	0.031	0.014	0.393
Rpim	0.014	0.007	0.176
Total number of observations	90867	3177	12761
Number of reflections	18746	695	2647
<I/σ(I)>	30.1	84.1	4.4
Completeness [%]	99.8	99.6	99.7
Redundancy	4.8	4.6	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	2.5 M Ammonium nitrate, 0.1 M BIS-TRIS propane pH 7.0