9HHS

Crystal Structure of the Coxiella burnetii R152Q 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	73.940, 73.940, 184.230
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.580 - 1.700
R-factor	0.21294
Rwork	0.210
R-free	0.25840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.417
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]	52.580	1.730
High resolution limit [Å]	1.700	1.700
Number of reflections	65204	3221
<I/σ(I)>	17.62
Completeness [%]	100.0
Redundancy	9.4
CC(1/2)	1.000	0.302

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