4PYM

humanized rat apo-COMT bound to sulphate

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	2010-03-29
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	33.250, 61.550, 104.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.770 - 1.190
R-factor	0.138
Rwork	0.137
R-free	0.17000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.213
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1448))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.700	1.230
High resolution limit [Å]	1.190	1.190
Rmerge		0.013
Number of reflections	68613
<I/σ(I)>		1.078
Completeness [%]	98.7	97.5
Redundancy		4.2

Crystallization Conditions

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