7PT1

Actinobacterial 2-hydroxyacyl-CoA lyase (AcHACL) 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	2021-07-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	103.950, 146.138, 174.749
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.374 - 1.553
Rwork	0.160
R-free	0.19360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rji
RMSD bond length	0.014
RMSD bond angle	1.853
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	MoRDa
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.374	1.752
High resolution limit [Å]	1.553	1.553
Rmerge	0.114	1.537
Rpim	0.035	0.473
Number of reflections	100209	5010
<I/σ(I)>	10.1	1.9
Completeness [%]	89.4	60.9
Redundancy	11.4
CC(1/2)	0.999	0.644

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% PEG 1500, 0.1 M MIB buffer (sodium malonate dibasic monohydrate, imidazole, boric acid) pH 6.0 5 mM 3-deazathiamin diphosphate, 1 mM 2-Hydroxyisobutyryl-CoA, 5 mM MgCl2, 5 mM ADP