4P58

Crystal structure of mouse comt bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	80
Detector technology	CCD
Collection date	2012-04-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	I 41 2 2
Unit cell lengths	98.584, 98.584, 115.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.170 - 2.060
R-factor	0.1472
Rwork	0.145
R-free	0.19870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nw9
RMSD bond length	0.008
RMSD bond angle	1.191
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	2.060	2.060
Number of reflections	17238
<I/σ(I)>	22.65
Completeness [%]	100.0	100
Redundancy	4.7	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	2.0 M NaCl and 0.1 M Na-acetate pH 4.6 at 4C, drop ratio 100nl + 100nl