8YTT

Structure of cyclohexanone monooxygenase mutant from Acinetobacter calcoaceticus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-21
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	52.720, 53.220, 101.610
Unit cell angles	90.00, 96.72, 90.00

Refinement procedure

Resolution	34.380 - 2.140
R-factor	0.214
Rwork	0.211
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6a37
RMSD bond length	0.003
RMSD bond angle	0.600
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.380	2.217
High resolution limit [Å]	2.140	2.140
Rmerge	0.067	1.035
Number of reflections	30933	3054
<I/σ(I)>	15.5
Completeness [%]	99.3
Redundancy	6.8
CC(1/2)	0.999	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.1 M Tris (base)-Bicine pH 8.5; 20% (v/v) PEG 500*MME; 10% (w/v) PEG 20000; 0.2 M Monosaccharides (D-Glucose; D-Mannose; D-Galactose; L-Fucose; D-Xylose; N-Acetyl-D- Glucosamine)