9QZ5

Actinobacterial 2-hydroxyacyl-CoA lyase (AcHACL) mutant E493S 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	2021-06-28
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	103.860, 148.156, 174.576
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.288 - 1.572
Rwork	0.164
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.676
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.290	1.740
High resolution limit [Å]	1.570	1.570
Rmeas	0.099	1.538
Number of reflections	89347	4469
<I/σ(I)>	16.3	1.8
Completeness [%]	93.9	59.2
Redundancy	11.5	11.9
CC(1/2)	1.000	0.700

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-Hydroxyisobutyryl-CoA, 5 mM MgCl2