7BWW

Structure of the engineered metallo-Diels-Alderase DA7 W16S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	28.156, 79.823, 89.202
Unit cell angles	90.00, 95.57, 90.00

Refinement procedure

Resolution	39.911 - 1.500
R-factor	0.1887
Rwork	0.188
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ypi
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.390	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.049	0.321
Number of reflections	61972	2930
<I/σ(I)>	18.9	4.8
Completeness [%]	98.7
Redundancy	6.8
CC(1/2)	0.998	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	180mM ammonium nitrate, 18% (w/v) polyethylene glycol 3350, 3% D-(+)-galactose