9G3R

LecA from Pseudomonas aeruginosa in complex with a synthetic thiogalactoside

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-19
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9760
Spacegroup name	P 1 21 1
Unit cell lengths	50.900, 99.823, 86.838
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.386 - 1.700
Rwork	0.196
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.564
Data reduction software	autoPROC
Data scaling software	SCALA
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.910	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.136	0.695
Rmeas	0.147	0.751
Rpim	0.057	0.281
Number of reflections	93512	13554
<I/σ(I)>	8.5	2.7
Completeness [%]	98.3	98.3
Redundancy	6.7	7
CC(1/2)	0.992	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	PEG 8000, PEG 1000, magnesium chloride, Tris