8Q81

Photorhabdus laumondii lectin PLL3 in complex with alpha-methyl-fucoside

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	2021-11-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	56.611, 69.620, 76.245
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.250 - 1.500
Rwork	0.160
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.516
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.250	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.097	0.798
Rmeas	0.101	0.830
Rpim	0.027	0.225
Number of reflections	48191	6850
<I/σ(I)>	15.4	2.8
Completeness [%]	98.5	97.2
Redundancy	13.3	13.2
CC(1/2)	0.999	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	90 m HEPES, 9% PEG 8000