9R7K

De novo designed enzyme for the Morita-Baylis-Hillman reaction (MBH61)

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 EIGER2 X 9M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 21
Unit cell lengths	56.672, 89.115, 184.469
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.290 - 2.950
R-factor	0.2302
Rwork	0.227
R-free	0.28760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.122
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]	48.290	3.110
High resolution limit [Å]	2.950	2.950
Rpim	0.130
Number of reflections	33972	4755
<I/σ(I)>	4.22
Completeness [%]	99.9
Redundancy	13.4
CC(1/2)	0.991	0.533

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Tris (pH 7.0), 0.2 M Magnesium chloride hexahydrate, 10 % w/w PEG 8000