8YU2

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	52.690, 53.410, 102.630
Unit cell angles	90.00, 96.72, 90.00

Refinement procedure

Resolution	38.850 - 2.630
R-factor	0.2286
Rwork	0.226
R-free	0.27480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6a37
RMSD bond length	0.002
RMSD bond angle	0.598
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]	38.850	2.724
High resolution limit [Å]	2.630	2.630
Rmerge	0.136	2.409
Number of reflections	17061	1666
<I/σ(I)>	10.91
Completeness [%]	99.6
Redundancy	6.7
CC(1/2)	0.997	0.342

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.05	291	0.1 M Tris (base)-Bicine pH 8.05; 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)