3BWY

Crystal Structure of Human 108M Catechol O-methyltransferase bound with S-adenosylmethionine and inhibitor dinitrocatechol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2007-08-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.910
Spacegroup name	P 21 21 21
Unit cell lengths	43.249, 66.163, 68.519
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.620 - 1.300
R-factor	0.126
Rwork	0.124
R-free	0.16700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3bwm
RMSD bond length	0.021
RMSD bond angle	1.916
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.350
High resolution limit [Å]	1.300	2.800	1.300
Rmerge	0.088	0.058	0.410
Number of reflections	40351
<I/σ(I)>	10.9
Completeness [%]	82.9	99.1	28.3
Redundancy	4.8	5.6	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Tris, NaCl, MgCL2, DTT, HEPES, MPD, SAM, DNC, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K