5P9R

humanized rat COMT in complex with 5-chloro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one

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	2011-01-27
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	C 2 2 21
Unit cell lengths	90.267, 159.965, 67.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.133 - 1.700
R-factor	0.2257
Rwork	0.224
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.155
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.980	79.980	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.158	0.031	1.665
Rmeas	0.172	0.034	1.818
Total number of observations	340455
Number of reflections	51822	679	3845
<I/σ(I)>	9.9	35.58	1.15
Completeness [%]	95.5	98.7	97
Redundancy	6.57
CC(1/2)	0.996	0.999	0.459

Crystallization Conditions

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