5MB1

STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PA14 IN COMPLEX WITH 2,4,6-Trimethylphenylsulfonamide-N-methyl-L-fucopyranoside

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9205
Spacegroup name	P 21 21 21
Unit cell lengths	52.904, 65.251, 108.987
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.830 - 1.650
R-factor	0.13294
Rwork	0.132
R-free	0.15505
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a6q
RMSD bond length	0.016
RMSD bond angle	1.733
Data reduction software	XDS (2014)
Data scaling software	Aimless (0.5.24)
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.830	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.056	0.300
Number of reflections	45572
<I/σ(I)>	19.1	4.5
Completeness [%]	98.8	99.6
Redundancy	4.3	4.3
CC(1/2)	0.998	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	292	20% peg 6K 0.5M LiCl 0.1 M citric acid Ph 4.5