9HRA

Crystal Structure of the Coxiella burnetii 2-methylisocitrate lyase Bound to Products Succinic and Pyruvic Acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-26
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	105.199, 101.203, 115.683
Unit cell angles	90.00, 91.15, 90.00

Refinement procedure

Resolution	52.590 - 2.480
R-factor	0.21089
Rwork	0.208
R-free	0.25701
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.076
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.590	2.520
High resolution limit [Å]	2.480	2.480
Number of reflections	86032	4189
<I/σ(I)>	4.83
Completeness [%]	99.9
Redundancy	7.05
CC(1/2)	0.970	0.256

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6	292	Ligand Friendly Screen B7: 0.1 M MES pH 6, 0.2 M NaCl, 20% PEG 6K, 10% Ethylene glycol