4P7K

Rat COMT in complex with sinefungin

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	2009-07-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	33.235, 61.238, 104.802
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.700 - 1.220
R-factor	0.1142
Rwork	0.112
R-free	0.14800
RMSD bond length	0.023
RMSD bond angle	1.309
Refinement software	PHENIX ((phenix.refine: dev_1439))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.700	1.260
High resolution limit [Å]	1.220	1.220
Rmerge	0.035	0.344
Number of reflections	48898
<I/σ(I)>	28.7269	2.4205
Completeness [%]	75.7	13.8
Redundancy	6.2	1.9

Crystallization Conditions

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