9HGQ

Crystal Structure of the Coxiella burnetii 2-methylisocitrate lyase Bound to Substrate 2-MIC

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	2023-03-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.8517
Spacegroup name	P 31 2 1
Unit cell lengths	73.310, 73.310, 184.141
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.490 - 1.900
R-factor	0.19157
Rwork	0.189
R-free	0.24295
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.297
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]	63.490	1.930
High resolution limit [Å]	1.900	1.900
Number of reflections	46171	2263
<I/σ(I)>	14.94
Completeness [%]	100.0
Redundancy	20.5
CC(1/2)	1.000	0.399

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	JCSG+ B6: 40% EtOH, 0.1 M Sodium-citrate pH 4.2, 5% PEG 1K