9HGK

Crystal Structure of the Coxiella burnetii 2-methylisocitrate lyase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-31
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 31 2 1
Unit cell lengths	74.960, 74.960, 183.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.040 - 1.600
R-factor	0.23789
Rwork	0.235
R-free	0.29895
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.246
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]	64.940	1.580
High resolution limit [Å]	1.550	1.550
Number of reflections	87936	4317
<I/σ(I)>	17.64
Completeness [%]	100.0
Redundancy	20.2
CC(1/2)	1.000	0.326

Crystallization Conditions

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