6Q6X

Structure of Fucosylated D-antimicrobial peptide SB6 in complex with the Fucose-binding lectin PA-IIL at 1.525 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	2016-06-30
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000030
Spacegroup name	P 1 21 1
Unit cell lengths	52.474, 59.416, 72.060
Unit cell angles	90.00, 106.12, 90.00

Refinement procedure

Resolution	47.509 - 1.525
R-factor	0.1594
Rwork	0.158
R-free	0.18200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.846
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]	47.509	47.509	1.610
High resolution limit [Å]	1.525	4.820	1.530
Rmerge		0.026	0.435
Rmeas	0.081	0.032	0.541
Rpim	0.046	0.018	0.317
Total number of observations	175314	6389	20952
Number of reflections	62803	2071	8132
<I/σ(I)>	13.9	38.1	3.2
Completeness [%]	96.8	97	86.4
Redundancy	2.8	3.1	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1 M HEPES sodium pH 7.5, 2% v/v Polyethylene glycol 400, 2.0 M Ammonium sulfate