7FH6

Friedel-Crafts alkylation enzyme CylK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	60.450, 78.440, 126.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.840 - 1.550
R-factor	0.1528
Rwork	0.151
R-free	0.17760
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.873
Data scaling software	XDS
Phasing software	SHELXDE
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.840	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.051	0.212
Rmeas	0.053	0.236
Rpim	0.015	0.101
Number of reflections	85729	6982
<I/σ(I)>	30.45	5.32
Completeness [%]	97.4	80.61
Redundancy	11.3	5.1
CC(1/2)	0.999	0.967

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	25-28% PEG 3350, Tris buffer, pH 8.0, 0.2-0.4 M magnesium chloride