5MIH

Crystal structure of the lectin LecA from Pseudomonas aeruginosa in complex with a phenyl-epoxy-galactopyranoside

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	2015-04-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9797
Spacegroup name	P 1 21 1
Unit cell lengths	27.343, 73.771, 101.454
Unit cell angles	90.00, 93.36, 90.00

Refinement procedure

Resolution	27.300 - 1.800
R-factor	0.1509
Rwork	0.149
R-free	0.19362
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oko
RMSD bond length	0.017
RMSD bond angle	1.662
Data reduction software	XDS (2016)
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]	27.300	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.043	0.193
Number of reflections	36960
<I/σ(I)>	19.8	5.2
Completeness [%]	98.9	96.1
Redundancy	3.6	3.4
CC(1/2)	0.999	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	292	25% peg 2KMME 100mM sodium acetate pH 4.6