8GLD

Crystal structure of the peptidoglycan O-acetylesterase Ape1 (amino acids 22-392) from Campylobacter jejuni

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	P 32
Unit cell lengths	95.311, 95.311, 103.034
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.700 - 2.300
R-factor	0.1568
Rwork	0.152
R-free	0.17970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.515
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.148	0.048	0.782
Rmeas	0.163	0.052	0.860
Rpim	0.067	0.021	0.356
Number of reflections	46459	2346	2322
<I/σ(I)>	5.4
Completeness [%]	100.0	100	100
Redundancy	5.8	5.9	5.8
CC(1/2)		0.998	0.653

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	166 mM sodium acetate, 28% (w/v) PEG4000, and 80 mM Tris-HCl pH8.5