9ORN

Structure of the Acinetobacter calcoaceticus Cyclohexanone Monooxygenase mutant M10-R327K-R490E-I491E-Y246F-S186W-T187V

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-02-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97935
Spacegroup name	P 1 21 1
Unit cell lengths	53.349, 53.487, 101.494
Unit cell angles	90.00, 99.89, 90.00

Refinement procedure

Resolution	28.370 - 1.750
R-factor	0.1789
Rwork	0.177
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.819
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.370	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.082	0.912
Rmeas	0.088	0.987
Rpim	0.033	0.373
Total number of observations	393366	21596
Number of reflections	57097	3134
<I/σ(I)>	15	2
Completeness [%]	100.0
Redundancy	6.9	6.9
CC(1/2)	0.999	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	Tris pH8, NaCl, PEG 2000