6S5P

Cfucosylated peptide SBL2 bound to Fucose binding Lectin LecB (PA-IIL) from Pseudomonas aeruginosa at 1.46 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	2018-07-05
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000033
Spacegroup name	P 21 21 2
Unit cell lengths	123.099, 56.264, 70.498
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.365 - 1.460
R-factor	0.1775
Rwork	0.177
R-free	0.19440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oxc
RMSD bond length	0.014
RMSD bond angle	0.914
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.365	1.467
High resolution limit [Å]	1.460	1.460
Rmeas	0.168	1.801
Number of reflections	164044	26246
<I/σ(I)>	9.95	1.04
Completeness [%]	99.7	98.7
Redundancy	6.7	6.4
CC(1/2)	0.998	0.529

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.2 M Ammonium phosphate monobasic, 0.1 M Tris pH 8.5, 50% v/v (+/-)-2-Methyl-2,4-pentanediol