8BP1

Crystal structure of BHMeHis1.0, 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	2022-04-30
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 31 2 1
Unit cell lengths	71.013, 71.013, 120.312
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	61.500 - 1.720
R-factor	0.182
Rwork	0.181
R-free	0.20190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7o1d
RMSD bond length	0.004
RMSD bond angle	0.736
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.500	1.782
High resolution limit [Å]	1.720	1.720
Rmerge	0.081	1.691
Rpim	0.018
Number of reflections	37997	3733
<I/σ(I)>	20.45
Completeness [%]	99.9	99.71
Redundancy	20.2	19
CC(1/2)	1.000	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M Sodium citrate, 29% w/v PEG 4000, pH 6.5, 0.1 M Magnesium acetate tetrahydrate