8YU4

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	52.920, 53.230, 101.490
Unit cell angles	90.00, 96.86, 90.00

Refinement procedure

Resolution	44.460 - 2.020
R-factor	0.2199
Rwork	0.218
R-free	0.25950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.002
RMSD bond angle	0.542
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]	44.460	2.092
High resolution limit [Å]	2.020	2.020
Rmerge	0.141	1.392
Number of reflections	36825	3633
<I/σ(I)>	12.03
Completeness [%]	99.3
Redundancy	6.7
CC(1/2)	0.995	0.627

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; 0.09 M Halogens (Sodium fluoride; Sodium bromide; Sodium iodide).