4PYO

Humanized rat COMT bound to SAH, semi-holo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-05-03
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	58.369, 60.380, 148.415
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.880 - 2.100
R-factor	0.191
Rwork	0.189
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.058
Data reduction software	XDS
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1448))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.900	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.113	1.504
Number of reflections	31280
<I/σ(I)>	10.2398	1.4
Completeness [%]	99.6	99.7
Redundancy	6.6	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1			293	VAPOR DIFFUSION, SITTING DROP, temperature 293K