6Z1L

A de novo Enzyme for the Morita-Baylis-Hillman Reaction BH32.12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.980
Spacegroup name	P 31 2 1
Unit cell lengths	70.967, 70.967, 118.768
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.710 - 2.290
R-factor	0.2244
Rwork	0.223
R-free	0.26160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q7o
RMSD bond length	0.006
RMSD bond angle	1.074
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]	42.710	2.372
High resolution limit [Å]	2.290	2.290
Rmerge	0.081	1.617
Rmeas	0.085
Rpim	0.027	0.547
Number of reflections	16121	1571
<I/σ(I)>	10.51	1.21
Completeness [%]	99.5	98.66
Redundancy	9.8	9.6
CC(1/2)	0.999	0.603

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.1 M SPG 9.0 25 % w/v PEG 1500