9QZ7

Actinobacterial 2-hydroxyacyl-CoA lyase (AcHACL) mutant E493A structure in complex with 2-methylglyceryl-CoA and inactive cofactor 3-deaza-ThDP

This is a non-PDB format compatible entry.

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	2022-05-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	C 2 2 21
Unit cell lengths	103.857, 145.789, 174.337
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.168 - 1.720
Rwork	0.162
R-free	0.20360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.617
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.88))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.170	1.890
High resolution limit [Å]	1.720	1.720
Rmeas	0.193	1.908
Number of reflections	80334	4018
<I/σ(I)>	11.2	1.6
Completeness [%]	94.0	71.8
Redundancy	13.5	12.9
CC(1/2)	1.000	0.600

Crystallization Conditions

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