6Y0U

Fucosylated Bicyclic peptide bp71 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.5 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	2017-09-22
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	122.821, 56.600, 70.452
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.293 - 1.489
R-factor	0.1694
Rwork	0.168
R-free	0.19190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oxc
RMSD bond length	0.006
RMSD bond angle	0.822
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]	46.293	1.496
High resolution limit [Å]	1.489	1.489
Rmeas	0.075	0.844
Number of reflections	144479	22185
<I/σ(I)>	6.16	1.31
Completeness [%]	92.9	88.3
Redundancy	1.74	1.59
CC(1/2)	0.997	0.578

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