7PT4

Actinobacterial 2-hydroxyacyl-CoA lyase (AcHACL) structure in complex with a covalently bound reaction intermediate as well as products formyl-CoA and acetone

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	2021-03-11
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 65 2 2
Unit cell lengths	116.234, 116.234, 312.056
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	100.662 - 1.640
Rwork	0.145
R-free	0.17510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rji
RMSD bond length	0.014
RMSD bond angle	1.759
Data reduction software	xia2
Data scaling software	STARANISO
Phasing software	MoRDa
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.662	1.840
High resolution limit [Å]	1.640	1.640
Rmerge	0.189	1.539
Rpim	0.030	0.249
Number of reflections	98153	4908
<I/σ(I)>	15.3	1.7
Completeness [%]	96.8	82.5
Redundancy	40.1	38.7
CC(1/2)	0.999	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2 M ammonium sulfate, 0.1 M HEPES pH 7.0 1 mM 2-Hydroxyisobutyryl-CoA, 5 mM ADP, 5 mM MgCl2, 5 mM ThDP