6Q85

Structure of Fucosylated D-antimicrobial peptide SB11 in complex with the Fucose-binding lectin PA-IIL at 1.990 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 65 2 2
Unit cell lengths	132.785, 132.785, 190.554
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.897 - 1.990
R-factor	0.1753
Rwork	0.173
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oxc
RMSD bond length	0.006
RMSD bond angle	0.755
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]	45.897	45.897	2.100
High resolution limit [Å]	1.990	6.290	1.990
Rmerge		0.034	2.015
Rmeas	0.150	0.036	2.127
Rpim	0.048	0.012	0.675
Total number of observations	667381	23363	94790
Number of reflections	68307	2435	9696
<I/σ(I)>	10	36.2	1.2
Completeness [%]	99.8	99.8	98.8
Redundancy	9.8	9.6	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	291	0.2 M Ammonium acetate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 30% v/v (+/-)-2-Methyl-2,4-pentanediol