9G8F

Carotenoid cleavage oxygenase from Moesziomyces aphidis bound to orto vanillin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03322
Spacegroup name	P 1 21 1
Unit cell lengths	71.883, 84.937, 107.020
Unit cell angles	90.00, 108.40, 90.00

Refinement procedure

Resolution	48.760 - 1.844
Rwork	0.209
R-free	0.25930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.344
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.760	48.760	1.880
High resolution limit [Å]	1.840	10.100	1.840
Rmerge	0.154	0.088	0.618
Rmeas	0.184	0.103	0.735
Rpim	0.099	0.054	0.394
Number of reflections	101754	681	3118
<I/σ(I)>	9.5	17.8	4
Completeness [%]	96.8	98.9	60.5
Redundancy	6.5	6.5	6.5
CC(1/2)	0.990	0.994	0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.2M Sodium acetate trihydrate 0.1M Sodium HEPES 7.525% w/v PEG 3350