7PT2

Actinobacterial 2-hydroxyacyl-CoA lyase (AcHACL) mutant E493Q structure in complex with substrate 2-HIB-CoA and inactive cofactor 3-deaza-ThDP

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	2021-07-11
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	103.674, 145.481, 174.198
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.099 - 1.762
Rwork	0.147
R-free	0.18540
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.849
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.099	1.961
High resolution limit [Å]	1.762	1.762
Rmerge	0.103	1.382
Rpim	0.031	0.433
Number of reflections	83716	4186
<I/σ(I)>	15	1.7
Completeness [%]	95.4	71.5
Redundancy	11.9	11.1
CC(1/2)	0.999	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% PEG 1500, 0.1 M MIB buffer pH 7.0, 5 mM 3-deazathiamin diphosphate, 1 mM 2-Hydroxybutyryl-CoA, 5 mM MgCl2, 5 mM ADP