6AW9

2.55A resolution structure of SAH bound catechol O-methyltransferase (COMT) L136M 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	63.297, 102.410, 125.588
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.579 - 2.550
R-factor	0.2103
Rwork	0.207
R-free	0.25880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zlb
RMSD bond length	0.002
RMSD bond angle	0.565
Data reduction software	XDS
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX ((dev_2510: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.490	2.660
High resolution limit [Å]	2.550	2.550
Rmerge	0.114	1.200
Total number of observations	179065	21344
Number of reflections	27248
<I/σ(I)>	11.7	1.5
Completeness [%]	99.7	99.4
Redundancy	6.6	6.5
CC(1/2)	0.998	0.791

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