6Y0V

Fucosylated bicyclic peptide bp71 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.7 Angstrom resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-17
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000033
Spacegroup name	P 1 21 1
Unit cell lengths	45.140, 104.880, 52.996
Unit cell angles	90.00, 93.38, 90.00

Refinement procedure

Resolution	45.061 - 1.980
R-factor	0.1818
Rwork	0.179
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oxc
RMSD bond length	0.007
RMSD bond angle	0.796
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (v1.11.1-2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.235	1.755
High resolution limit [Å]	1.746	1.746
Rmeas	0.089	0.769
Number of reflections	89452	11804
<I/σ(I)>	5.76	0.96
Completeness [%]	90.8	74.2
Redundancy	1.67	1.27
CC(1/2)	0.998	0.666

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291	0.01 M Cobalt(II) chloride hexahydrate, 0.1 M Sodium acetate trihydrate pH 4.6, 1.0 M 1,6-Hexanediol