7Z63

Structure of the LecA lectin from Pseudomonas aeruginosa in complex with a biaryl-thiogalactoside

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	42.260, 61.932, 180.008
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.131 - 1.750
Rwork	0.161
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oko
RMSD bond length	0.015
RMSD bond angle	1.809
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.067	0.291
Rmeas	0.080	0.347
Rpim	0.043	0.186
Number of reflections	48775	2627
<I/σ(I)>	16.1	5.3
Completeness [%]	100.0	99.9
Redundancy	6.3	6.4
CC(1/2)	0.998	0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	292	LecA was dissolved in 20 mM Tris HCl pH 8.0 and 100 mM NaCl to a concentration of 16.9 mgmL and incubated for 3h at room temperature with 3.8 mM of compound. drops were made using the supernatant after centrifugation at 20000 g for 5 minutes since precipitation was observed and a crystallization solution containing 18% PEG3350, 150 mM potassium thiocyanate (KSCN) and 100 mM Tris HCl pH 8.5