6AW4

1.50A resolution structure of catechol O-methyltransferase (COMT) from Nannospalax galili

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 62
Unit cell lengths	94.755, 94.755, 75.934
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.458 - 1.500
R-factor	0.1544
Rwork	0.154
R-free	0.16950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zlb
RMSD bond length	0.009
RMSD bond angle	1.080
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX ((dev_2510: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.380	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.053	1.431
Total number of observations		30834
Number of reflections	62014
<I/σ(I)>	20.9	1.9
Completeness [%]	100.0	100
Redundancy	10.2	10.1
CC(1/2)	0.999	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	1.8 M Sodium phosphate monobasic monohydrate, Potassium phosphate dibasic