9SKM

Biocatalytic Regioselective C-Formylation of Resorcinol Derivatives (CsATase C88S)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-06
Detector	DECTRIS EIGER2 XE CdTe 16M
Wavelength(s)	0.97626
Spacegroup name	P 1 21 1
Unit cell lengths	93.733, 184.359, 120.782
Unit cell angles	90.00, 103.66, 90.00

Refinement procedure

Resolution	64.920 - 1.870
R-factor	0.1668
Rwork	0.165
R-free	0.19340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.944
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.920	1.903
High resolution limit [Å]	1.870	1.871
Number of reflections	320424	15959
<I/σ(I)>	11.2
Completeness [%]	98.1
Redundancy	6.5
CC(1/2)	0.994	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	A 4 microL droplet (2 microL protein sample + 2 microL reservoir solution) was prepared and set against a reservoir solution of 500 microL containing PEG (400, 6-16%, w/v), PEG MME (350, 9-12%, v/v), in sodium acetate (0.05 M, pH 5.2)