9R7F

De novo designed enzyme for the Morita-Baylis-Hillman reaction (MBH48)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-05-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.8731
Spacegroup name	P 63
Unit cell lengths	76.056, 76.056, 59.638
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.210 - 1.930
R-factor	0.204
Rwork	0.201
R-free	0.25170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.778
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.210	2.080
High resolution limit [Å]	1.930	1.930
Rmerge	0.145	2.226
Number of reflections	14602	2697
<I/σ(I)>	13
Completeness [%]	98.2
Redundancy	20.7
CC(1/2)	1.000	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2M Ammonium Sulfate, 0.1M Bis-Tris pH 6.5, 25% PEG 3350