9RWU

Crystal structure of the YqiI lectin domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	P 1 21 1
Unit cell lengths	83.570, 39.750, 135.160
Unit cell angles	90.00, 95.39, 90.00

Refinement procedure

Resolution	44.850 - 1.790
R-factor	0.169
Rwork	0.167
R-free	0.19870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.885
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.850	1.830
High resolution limit [Å]	1.790	1.790
Rmerge	0.101	1.350
Rmeas	0.111
Rpim	0.042	0.597
Number of reflections	84118	5491
<I/σ(I)>	10.8	1
Completeness [%]	99.1	88.7
Redundancy	6.8	5.8
CC(1/2)	0.997	0.533

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	0.05 M CaCl2, 0.04 M Sodium formate, 0.1 M PIPES pH 7.0, 8% PEG (v/v) PEG Smear High (Proplex Screen, Molecular Dimensions)