6Q77

Structure of Fucosylated D-antimicrobial peptide SB12 in complex with the Fucose-binding lectin PA-IIL at 2.002 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	2016-08-20
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.036790
Spacegroup name	P 42 2 2
Unit cell lengths	51.518, 51.518, 97.905
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.952 - 2.002
R-factor	0.2206
Rwork	0.218
R-free	0.26720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	0.937
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]	48.952	48.952	2.110
High resolution limit [Å]	2.002	6.330	2.000
Rmerge		0.018	0.808
Rmeas	0.054	0.020	0.878
Rpim	0.021	0.008	0.337
Total number of observations	59614	1997	8731
Number of reflections	9462	368	1323
<I/σ(I)>	19.1	68.6	2.2
Completeness [%]	99.9	99.2	99.8
Redundancy	6.3	5.4	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.2 M Sodium acetate trihydrate, 0.1 M Sodium cacodylate trihydrate pH 6.5, 30% w/v Polyethylene glycol 8,000