8SWD

Crystal Structure of CiaD from Campylobacter jejuni (C-terminal fragment)

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	2022-03-27
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 41 2 2
Unit cell lengths	60.311, 60.311, 164.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.600 - 2.450
R-factor	0.227
Rwork	0.225
R-free	0.26510
Structure solution method	AB INITIO PHASING
RMSD bond length	0.004
RMSD bond angle	0.538
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]	48.600	2.550
High resolution limit [Å]	2.450	2.450
Rmerge	0.149	1.480
Rmeas	0.155	1.542
Rpim	0.043	0.429
Total number of observations	152785	16395
Number of reflections	11883	1297
<I/σ(I)>	12.6	1.7
Completeness [%]	100.0
Redundancy	12.9	12.6
CC(1/2)	1.000	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	JCSG+ G2; 20 mM MgCl2, 0.1M HEPES pH 7.5, 22% (w/v) Poly acrylic acid sodium salt 5100. CajeA.19923.a.LA1.PB00120 at 6.5 mg/mL. Plate: 13148 well G2, drop 3. Puck: PSL-0112, Cryo: 15% PEG 200 + 85% crystallant. 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 Thr 133-Lys 166.