8GFP

Crystal structure of soluble lytic transglycosylase Cj0843 of Campylobacter jejuni in complex with N-acetyl-2,3-dehydro-2-deoxyneuraminic acid inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-03
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	I 2 3
Unit cell lengths	178.822, 178.822, 178.822
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	126.450 - 2.070
R-factor	0.1794
Rwork	0.177
R-free	0.22060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cf9
RMSD bond length	0.009
RMSD bond angle	1.665
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0349)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	126.450	2.110
High resolution limit [Å]	2.070	2.070
Rmerge	0.133	2.685
Number of reflections	57463	2840
<I/σ(I)>	14.6	1.2
Completeness [%]	100.0	100
Redundancy	20.9	19.3
CC(1/2)	0.999	0.539

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	293	0.1 M sodium citrate pH 5.9 and 26% (v/v) PEG 600. Protein buffer was 10 mM HEPES pH 8.0, 200 mM ammonium acetate buffer