9I80

LecA in complex with a tolcapone derivative glycomimetic

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	2023-04-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9786
Spacegroup name	P 41
Unit cell lengths	81.214, 81.214, 165.029
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.130 - 1.950
Rwork	0.166
R-free	0.20250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.925
Data reduction software	XDS
Data scaling software	Aimless (0.7.15)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.130	1.990
High resolution limit [Å]	1.950	1.950
Rmerge	0.126	0.723
Rmeas	0.146	0.852
Rpim	0.074	0.442
Number of reflections	77579	4594
<I/σ(I)>	8.7	2.3
Completeness [%]	100.0	99.9
Redundancy	7.7
CC(1/2)	0.996	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	26% Peg 6K, 1M LiCl and 100 mM sodium acetate pH 4.5