8C9S

Catechol O-methyltransferase from Streptomyces avermitilis in complex with SAH

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	2022-10-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	46.398, 41.596, 104.207
Unit cell angles	90.00, 96.56, 90.00

Refinement procedure

Resolution	46.090 - 1.800
Rwork	0.162
R-free	0.21070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.528
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.090	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.158	1.406
Number of reflections	36681	2144
<I/σ(I)>	9.2
Completeness [%]	99.2
Redundancy	7.6
CC(1/2)	0.998	0.603

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2M Ammonium formate, 10% w/v Polyvinylpyrrolidone 20% w/v PEG 4000