4PYQ

Humanized rat apo-COMT in complex with a ureido-benzamidine

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	2011-04-01
Detector	DECTRIS PILATUS 6M
Spacegroup name	H 3
Unit cell lengths	125.366, 125.366, 77.287
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.410 - 1.390
R-factor	0.143
Rwork	0.132
R-free	0.16100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.333
Data reduction software	XDS
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1589))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.400	1.440
High resolution limit [Å]	1.390	1.390
Rmerge		0.010
Number of reflections	91065
<I/σ(I)>		1.491
Completeness [%]	99.7	99.9
Redundancy		5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1