8YRB

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	2023-09-15
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	53.020, 53.220, 100.810
Unit cell angles	90.00, 96.48, 90.00

Refinement procedure

Resolution	34.180 - 1.780
R-factor	0.1886
Rwork	0.187
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.010
RMSD bond angle	1.016
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]	34.180	1.844
High resolution limit [Å]	1.780	1.780
Rmerge	0.087	1.359
Number of reflections	53646	5319
<I/σ(I)>	13.8
Completeness [%]	99.7
Redundancy	6.7
CC(1/2)	0.998	0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.75	291	0.1 M Tris (base)-Bicine pH 8.75; 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)