4P7G

Rat apo-COMT, phosphate bound

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	2009-09-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 32 2 1
Unit cell lengths	71.600, 71.600, 393.438
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.700 - 2.580
R-factor	0.2114
Rwork	0.210
R-free	0.24740
RMSD bond length	0.010
RMSD bond angle	1.110
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.700	2.670
High resolution limit [Å]	2.580	2.580
Rmerge	0.235	0.645
Number of reflections	36241
<I/σ(I)>	16.1347	1.5359
Completeness [%]	95.7	86.5
Redundancy	4.9	2.6

Crystallization Conditions

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