3U81

Crystal structure of a SAH-bound semi-holo form of rat Catechol-O-methyltransferase

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	2011-06-17
Detector	DECTRIS
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	33.384, 61.333, 104.686
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.810 - 1.130
R-factor	0.1355
Rwork	0.134
R-free	0.16000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.189
Data reduction software	XDS ((VERSION December 6)
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_764))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.810	1.230
High resolution limit [Å]	1.130	1.130
Rmerge	0.085	0.714
Number of reflections	79382
<I/σ(I)>	8.88	1.49
Completeness [%]	97.4	93.8
Redundancy	6.14	5.78

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	1.3M Na-malonate pH 7.0, 0.1M hepes/NaOH pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K