6Z1K

A de novo Enzyme for the Morita-Baylis-Hillman Reaction BH32.6

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	2018-08-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	P 31 2 1
Unit cell lengths	71.690, 71.690, 121.272
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	55.260 - 1.480
R-factor	0.1582
Rwork	0.157
R-free	0.17710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q7o
RMSD bond length	0.009
RMSD bond angle	1.133
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.18.1_3865)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.260	1.530
High resolution limit [Å]	1.480	1.480
Rmerge	0.060	1.411
Rmeas	0.063
Rpim	0.021	0.477
Number of reflections	60772	5941
<I/σ(I)>	14.64	1.19
Completeness [%]	99.9	99.13
Redundancy	9.5	9.6
CC(1/2)	0.997	0.679

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	10% w/v PEG 8000, 20% v/v ethylene glycol 0.03 M of each divalent cation 0.1 M MES/imidazole pH 6.5