6Q79

Structure of Fucosylated D-antimicrobial peptide SB4 in complex with the Fucose-binding lectin PA-IIL at 2.009 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 1 21 1
Unit cell lengths	56.422, 64.124, 68.960
Unit cell angles	90.00, 104.06, 90.00

Refinement procedure

Resolution	41.629 - 2.009
R-factor	0.1582
Rwork	0.154
R-free	0.23160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.825
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.629	41.629	2.120
High resolution limit [Å]	2.009	6.350	2.010
Rmerge		0.027	0.463
Rmeas	0.078	0.031	0.554
Rpim	0.042	0.016	0.301
Total number of observations	107976	3787	14953
Number of reflections	31842	1053	4558
<I/σ(I)>	12.4	36.1	2.8
Completeness [%]	99.5	99.4	98.2
Redundancy	3.4	3.6	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	291	0.1 M Sodium chloride, 0.1 M BICINE pH 9.0, 20% v/v Polyethylene glycol monomethyl ether 550