7XJB

Rat-COMT, opicapone,SAM and Mg bond

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 43 21 2
Unit cell lengths	166.158, 166.158, 125.931
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	11.996 - 2.600
R-factor	0.1641
Rwork	0.162
R-free	0.19440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lfe
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	12.000	2.680
High resolution limit [Å]	2.600	2.600
Number of reflections	54691	4433
<I/σ(I)>	14.2
Completeness [%]	100.0
Redundancy	16.8
CC(1/2)	0.997	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 4000 Litium sulfate