4P7J

Rat apo-COMT sulfate 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	2009-03-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	56.286, 56.286, 119.082
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.100 - 1.450
R-factor	0.1684
Rwork	0.167
R-free	0.19760
RMSD bond length	0.005
RMSD bond angle	1.085
Refinement software	PHENIX ((phenix.refine: dev_1589))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.100	1.500
High resolution limit [Å]	1.450	1.450
Rmerge	0.117	1.182
Number of reflections	39464
<I/σ(I)>	10.9261	1.8714
Completeness [%]	99.8	100
Redundancy	9.9	9.7

Crystallization Conditions

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