9G3S

LecB from Pseudomonas aeruginosa in complex with a synthetic thiofucoside

This is a non-PDB format compatible entry.

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 EIGER X 16M
Wavelength(s)	0.9760
Spacegroup name	P 21 21 21
Unit cell lengths	74.488, 96.951, 128.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.690 - 1.850
Rwork	0.185
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.477
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]	48.690	1.950
High resolution limit [Å]	1.850	1.850
Number of reflections	80145	11547
<I/σ(I)>	12	2.2
Completeness [%]	99.9
Redundancy	13.6
CC(1/2)	0.999	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293.15	PEG 8000, Tris, ammonium sulfate