5LQA

rat catechol O-methyltransferase at high pH in complex with a bisubstrate inhibitor

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	2009-03-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	50.759, 56.352, 78.356
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.010 - 1.200
R-factor	0.1173
Rwork	0.116
R-free	0.14740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.010	31.010	1.230
High resolution limit [Å]	1.200	5.360	1.200
Rmerge	0.075	0.037	0.902
Number of reflections	70627
<I/σ(I)>	13.51	35.65	1.7
Completeness [%]	99.1	94.7	89.8
Redundancy	6.7
CC(1/2)	0.999	0.998	0.707

Crystallization Conditions

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