9HGO

Crystal Structure of the Coxiella burnetii E110Q Mutant 2-methylisocitrate lyase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9999
Spacegroup name	P 31 2 1
Unit cell lengths	74.180, 74.180, 184.450
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	61.480 - 1.820
R-factor	0.2355
Rwork	0.232
R-free	0.29889
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.475
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.480	1.860
High resolution limit [Å]	1.820	1.820
Number of reflections	51772	2833
<I/σ(I)>	13.32
Completeness [%]	96.4
Redundancy	8.7
CC(1/2)	0.995	0.344

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	292	10% v/v EtOH, 0.1 M sodium-citrate pH 4.2, 1% w/w PEG 1000