8YQ3

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	2023-11-15
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	52.184, 53.052, 101.643
Unit cell angles	90.00, 96.97, 90.00

Refinement procedure

Resolution	100.891 - 2.520
Rwork	0.218
R-free	0.32160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold2
RMSD bond length	0.005
RMSD bond angle	1.486
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.891	2.610
High resolution limit [Å]	2.520	2.520
Rmerge	0.177	1.202
Number of reflections	18944	1882
<I/σ(I)>	6.29
Completeness [%]	99.6	99.79
Redundancy	6.2
CC(1/2)	0.968	0.290

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.25	291	0.1 M Tris (base)-Bicine pH 8.25; 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)