6XNB

The Crystal Structure of the S154Y Mutant Carbonyl Reductase from Leifsonia xyli Explains Enhanced Activity for 3,5-Bis(trifluoromethyl)acetophenone Reduction

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 42 21 2
Unit cell lengths	59.160, 59.160, 118.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.940 - 1.160
R-factor	0.1623
Rwork	0.162
R-free	0.17470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5h5x
RMSD bond length	0.008
RMSD bond angle	1.096
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.940	1.201
High resolution limit [Å]	1.160	1.160
Rmerge	0.070
Rmeas	0.073
Rpim	0.021	0.942
Number of reflections	73758	7190
<I/σ(I)>	13.66	0.64
Completeness [%]	90.3	72.35
Redundancy	11.8	5.8
CC(1/2)	0.999	0.343

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.1 M HEPES pH 7, 24% PEG3350, 0.1 M MgCl2