6LFE

Rat-COMT, Nitecapone,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	2018-09-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	49.665, 53.298, 80.786
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9.922 - 1.600
R-factor	0.1478
Rwork	0.147
R-free	0.16610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vid
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]	49.670	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.072
Rpim	0.031
Number of reflections	28732	1262
<I/σ(I)>	13.7
Completeness [%]	99.2
Redundancy	6.2
CC(1/2)	0.998	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M HEPES sodium pH 7.5 10%v/v 2-propanol 20%w/v polyethylene glycol 4000