9SKH

Biocatalytic Regioselective C-Formylation of Resorcinol Derivatives

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	2024-06-07
Detector	DECTRIS EIGER2 XE CdTe 16M
Wavelength(s)	0.6888
Spacegroup name	P 1 21 1
Unit cell lengths	94.470, 185.447, 120.680
Unit cell angles	90.00, 103.21, 90.00

Refinement procedure

Resolution	91.970 - 2.600
R-factor	0.1929
Rwork	0.190
R-free	0.24050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.645
Data reduction software	autoXDS (1.1.7 (20210504))
Data scaling software	autoXDS (1.1.7 (20210504))
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.245	2.798
High resolution limit [Å]	2.600	2.600
Number of reflections	69188	3459
<I/σ(I)>	4
Completeness [%]	88.5
Redundancy	7.1
CC(1/2)	0.973	0.469

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)