5P8Y

humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide at 1.42A

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	2010-02-04
Detector	PSI PILATUS 6M
Wavelength(s)	0.999900
Spacegroup name	P 21 21 21
Unit cell lengths	49.755, 54.142, 81.164
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.420 - 1.420
R-factor	0.162
Rwork	0.161
R-free	0.18080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.025
RMSD bond angle	2.180
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]	42.420	42.420	1.460
High resolution limit [Å]	1.420	6.350	1.420
Rmerge	0.055	0.040	0.374
Rmeas	0.060	0.045	0.429
Total number of observations	260834
Number of reflections	41866	556	2809
<I/σ(I)>	19.04	35.17	4.05
Completeness [%]	99.3	99.3	91.9
Redundancy	6.23
CC(1/2)	0.999	0.997	0.842

Crystallization Conditions

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