5MAZ

STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PA14 IN COMPLEX WITH 3-Thiophenesulfonamide-2,5-dimethyl-N-methyl-beta-L-fucopyranoside

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-14
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.8726
Spacegroup name	P 61
Unit cell lengths	49.881, 49.881, 288.753
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.070 - 1.450
R-factor	0.12434
Rwork	0.123
R-free	0.14196
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a6q
RMSD bond length	0.016
RMSD bond angle	1.788
Data reduction software	XDS (2016)
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.070	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.057	0.308
Number of reflections	71656
<I/σ(I)>	27.1	7.6
Completeness [%]	100.0	100
Redundancy	11.3	11
CC(1/2)	1.000	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	292	22% PEG8K 50 mM AMSO4 0.1M Tris-HCl pH 8.5