6AW6

1.70A resolution structure of catechol O-methyltransferase (COMT) L136M (rhombohedral form) 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	2015-11-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	H 3 2
Unit cell lengths	122.758, 122.758, 90.171
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.383 - 1.700
R-factor	0.1718
Rwork	0.171
R-free	0.19640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zlb
RMSD bond length	0.009
RMSD bond angle	1.015
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX (dev_2229)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.790	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.081	1.294
Total number of observations		15543
Number of reflections	28756	1508
<I/σ(I)>	16.9	1.8
Completeness [%]	100.0	100
Redundancy	10.1	10.3
CC(1/2)	0.999	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	1.5 M Ammonium sulfate, 100 mM Tris, 12% (v/v) Glycerol