4PYN

Humanized rat COMT in complex with SAH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-08
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	33.316, 61.248, 104.781
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.750 - 1.200
R-factor	0.1283
Rwork	0.127
R-free	0.15390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.226
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]	31.750	1.240
High resolution limit [Å]	1.200	1.200
Rmerge	0.085	0.879
Number of reflections	67597
<I/σ(I)>	10.2819	1.4987
Completeness [%]	99.5	96.4
Redundancy	4.5	3.6

Crystallization Conditions

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