8YU0

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	52.950, 53.220, 101.600
Unit cell angles	90.00, 97.13, 90.00

Refinement procedure

Resolution	34.310 - 1.800
R-factor	0.1952
Rwork	0.193
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6a37
RMSD bond length	0.003
RMSD bond angle	0.622
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]	34.310	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.063	0.860
Number of reflections	51717	4979
<I/σ(I)>	17.17
Completeness [%]	98.8
Redundancy	6.5
CC(1/2)	0.999	0.675

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M Tris (base)-Bicine pH 8.5; 20% (v/v) PEG 500*MME; 10% (w/v) PEG 20000; 0.09 M Halogens (Sodium fluoride; Sodium bromide; Sodium iodide).