6Q6W

Structure of Fucosylated D-antimicrobial peptide SB5 in complex with the Fucose-binding lectin PA-IIL at 1.438 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	2016-08-18
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.036790
Spacegroup name	P 62 2 2
Unit cell lengths	56.977, 56.977, 173.543
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.462 - 1.438
R-factor	0.1713
Rwork	0.170
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oxc
RMSD bond length	0.003
RMSD bond angle	0.752
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.462	47.462	1.520
High resolution limit [Å]	1.438	4.550	1.440
Rmerge		0.026	1.335
Rmeas	0.062	0.028	1.419
Rpim	0.020	0.009	0.476
Total number of observations	286261
Number of reflections	31196	1197	4226
<I/σ(I)>	17.4	21.3	0.6
Completeness [%]	99.2	99.9	94.9
Redundancy	9.2	8.4	8.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	1.5 M Ammonium sulfate, 0.1 M Tris pH 8.5, 12% v/v Glycerol