8BP0

Crystal structure of BHMeHis1.8, an engineered enzyme for the Morita-Baylis-Hillman reaction

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	2022-01-28
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	35.457, 42.431, 152.583
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.150 - 2.621
R-factor	0.1933
Rwork	0.190
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7o1d
RMSD bond length	0.002
RMSD bond angle	0.449
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.150	2.714
High resolution limit [Å]	2.621	2.621
Rmerge	0.254
Rpim	0.050
Number of reflections	7422	715
<I/σ(I)>	9.87	2.25
Completeness [%]	99.8	99.58
Redundancy	26.1	25.3
CC(1/2)	0.996	0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M magnesium chloride hexahydrate, 0.1 M Bis-Tris, pH = 6.5, 25% PEG 3350