8GFJ

Crystal structure of soluble lytic transglycosylase Cj0843 of Campylobacter jejuni dose-response soaking with 1 mM concentration Z7285 inhibitor (no inhibitor binding observed)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	I 2 3
Unit cell lengths	177.604, 177.604, 177.604
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.710 - 2.200
R-factor	0.18947
Rwork	0.188
R-free	0.21497
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cf9
RMSD bond length	0.008
RMSD bond angle	1.577
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0349)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.710	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.109	2.290
Rmeas	0.112	2.356
Rpim	0.026	0.549
Total number of observations	853505	73101
Number of reflections	47185	4031
<I/σ(I)>	20.6	1.5
Completeness [%]	99.9
Redundancy	18.1	18.1
CC(1/2)	0.999	0.535

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