5LSA

human catechol O-methyltransferase in complex with SAM and DNC at 1.50A

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	2009-03-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.999900
Spacegroup name	P 1 21 1
Unit cell lengths	43.021, 61.311, 44.773
Unit cell angles	90.00, 118.30, 90.00

Refinement procedure

Resolution	37.880 - 1.500
R-factor	0.1694
Rwork	0.167
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.018
RMSD bond angle	1.653
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0057)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.880	37.880	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.092	0.033	0.674
Rmeas	0.109	0.039	0.863
Total number of observations	111776
Number of reflections	32181	394	1947
<I/σ(I)>	8.53	25.66	1.26
Completeness [%]	97.6	97.3	80.3
Redundancy	3.47
CC(1/2)	0.997	0.999	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	295	AMMONIUM SULPHATE, CHES, PH 9