8UZ8

Crystal Structure of CiaD from Campylobacter jejuni (C-terminal fragment, Orthorhombic P form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-09
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	46.959, 139.933, 21.196
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.520 - 2.450
R-factor	0.2152
Rwork	0.213
R-free	0.24730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.752
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	Arcimboldo
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.960	2.510
High resolution limit [Å]	2.450	2.450
Rmerge	0.090	0.779
Rmeas	0.098	0.851
Rpim	0.040	0.337
Total number of observations	34581	2472
Number of reflections	5660	394
<I/σ(I)>	11.8	2.5
Completeness [%]	99.9
Redundancy	6.1	6.3
CC(1/2)	0.998	0.892

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus Fusion A2: 20% v/v Ethylene glycol; 10 % w/v PEG 8000, 0.04M Imidazole; 0.06M MES monohydrate (acid), pH 6.5, 0.02M 1,6-Hexanediol; 0.02M 1-Butanol, 0.02M 1,2-Propanediol; 0.02M 2-Propanol; 0.02M 1,4-Butanediol; 0.02M 1,3-Propanediol, 5 mM MnCl2, 5 mM CoCl2 , 5 mM NiCl2, 5 mM Zn(OAc)2 . CajeA.19923.a.LA1.PB00122 at 27 mg/mL. Plate: 13443 well A2, drop 1. Puck: PSL-1703, Cryo: Direct. Mass spectrometry indicated a truncated fragment of the full-length protein ~7,142 Da-7,161 Da. The electron density best fit residues approximately spanning Ser 106-Lys 165.