7FH7

Friedel-Crafts alkylation enzyme CylK mutant Y37F

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	2020-01-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	60.610, 78.370, 127.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.300 - 1.420
R-factor	0.1368
Rwork	0.135
R-free	0.17910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7fh6
RMSD bond length	0.006
RMSD bond angle	0.861
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.300	1.470
High resolution limit [Å]	1.420	1.420
Rmerge	0.140	1.455
Rmeas	0.145	1.512
Rpim	0.040	0.406
Number of reflections	113330	11043
<I/σ(I)>	14.23	2.04
Completeness [%]	98.8	97.43
Redundancy	12.9	13.4
CC(1/2)	0.999	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20-30% PEG 3350, 0.1 M Tris buffer, 0.2-0.3 M magnesium chloride