7O1D

A de novo Enzyme for the Morita-Baylis-Hillman Reaction BH32.7

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	2018-11-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	36.560, 69.630, 45.720
Unit cell angles	90.00, 99.29, 90.00

Refinement procedure

Resolution	45.120 - 1.800
R-factor	0.2064
Rwork	0.204
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Inhouse
RMSD bond length	0.004
RMSD bond angle	0.538
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.120	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.037	0.253
Rmeas	0.044
Rpim	0.025	0.167
Number of reflections	20803	6531
<I/σ(I)>	17.7	4.27
Completeness [%]	99.0	98.55
Redundancy	3.1	3.2
CC(1/2)	0.998	0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.1M Bicine pH 9.3 25% PEG smear medium BCS screen condition B6