7XGI

COMT SAH Mg opicapone complex

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 32 2 1
Unit cell lengths	50.756, 50.756, 168.241
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	11.913 - 2.000
R-factor	0.1852
Rwork	0.184
R-free	0.21710
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]	11.913	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	17598	1259
<I/σ(I)>	14.7
Completeness [%]	99.1
Redundancy	6.6
CC(1/2)	0.998	0.968

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1,4-Dioxane, ammonium sulfate, MES Na