6AW5

1.90A resolution structure of catechol O-methyltransferase (COMT) L136M (hexagonal 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	2015-10-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 62
Unit cell lengths	95.186, 95.186, 75.172
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.141 - 1.900
R-factor	0.1642
Rwork	0.163
R-free	0.19190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zlb
RMSD bond length	0.011
RMSD bond angle	1.031
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX ((dev_2510: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.590	47.590	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.067	0.045	1.321
Total number of observations	316128
Number of reflections	30616
<I/σ(I)>	18.2
Completeness [%]	100.0	99.4	100
Redundancy	10.3	10.2	9.8
CC(1/2)	0.998	0.992	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	20% (w/v) PEG 3350, 100 mM sodium citrate/citric acid , 200 mM sodium citrate