5PA1

rat catechol O-methyltransferase in complex with SAH and 6-(4-fluorophenyl)quinolin-8-ol

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	2009-07-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.999900
Spacegroup name	P 21 21 21
Unit cell lengths	50.047, 54.205, 80.932
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.430 - 1.240
R-factor	0.1492
Rwork	0.147
R-free	0.18240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.022
RMSD bond angle	2.036
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.430	32.430	1.270
High resolution limit [Å]	1.240	5.550	1.240
Rmerge	0.076	0.027	1.058
Rmeas	0.088	0.031	1.233
Total number of observations	245320
Number of reflections	62737	747	4607
<I/σ(I)>	10.2	30.78	1.35
Completeness [%]	99.3	90.3	99.6
Redundancy	3.91
CC(1/2)	0.999	0.998	0.469

Crystallization Conditions

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