5P9X

humanized rat catechol O-methyltransferase in complex with N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

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	2010-02-01
Detector	PSI PILATUS 6M
Wavelength(s)	0.999900
Spacegroup name	P 21 21 21
Unit cell lengths	49.964, 54.087, 80.776
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.490 - 1.120
R-factor	0.1607
Rwork	0.160
R-free	0.18400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.019
RMSD bond angle	1.855
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0041)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.490	42.490	1.150
High resolution limit [Å]	1.120	5.010	1.120
Rmerge	0.082	0.043	0.927
Rmeas	0.090	0.047	1.047
Total number of observations	498356
Number of reflections	83535	1081	5181
<I/σ(I)>	10.17	27.88	1.37
Completeness [%]	98.4	99.4	83.4
Redundancy	5.97
CC(1/2)	0.998	0.998	0.449

Crystallization Conditions

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