6AW8

2.25A resolution domain swapped dimer structure of SAH bound 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	2016-04-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	93.643, 97.531, 104.909
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.197 - 2.250
R-factor	0.1846
Rwork	0.183
R-free	0.21020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zlb
RMSD bond length	0.003
RMSD bond angle	0.627
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX ((dev_2510: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.770	2.320
High resolution limit [Å]	2.250	2.250
Rmerge	0.079	0.906
Total number of observations	292792
Number of reflections	45368	4104
<I/σ(I)>	14.9
Completeness [%]	97.9	98.2
Redundancy	6.5	6.4
CC(1/2)	0.999	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	14.4 % (w/v) PEG 8000, 80 mM sodium cacodylate, 160 mM calcium chloride, 20% glycerol