9G89

Carotenoid cleavage oxygenase from Moesziomyces aphidis bound to 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	71.680, 84.676, 106.571
Unit cell angles	90.00, 108.35, 90.00

Refinement procedure

Resolution	48.560 - 1.671
Rwork	0.163
R-free	0.19440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.919
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]	48.560	48.560	1.700
High resolution limit [Å]	1.670	9.150	1.670
Rmerge	0.087	0.033	1.473
Rmeas	0.103	0.039	1.737
Rpim	0.054	0.020	0.911
Number of reflections	137992	892	6796
<I/σ(I)>	12.6	47.1	1.2
Completeness [%]	98.8	99	98.4
Redundancy	6.9	6.7	7
CC(1/2)	0.999	0.999	0.528

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1MPCTP 7.0 25% w/v PEG 1500 30% GOL