6GY1

rat COMT in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-04-23
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54179
Spacegroup name	P 32 2 1
Unit cell lengths	50.410, 50.410, 168.332
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.258 - 2.100
R-factor	0.2141
Rwork	0.212
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s68
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.111	42.258	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge		0.040	0.303
Rmeas	0.086	0.048	0.359
Rpim	0.045	0.026	0.189
Total number of observations	51463
Number of reflections	15123	570	2140
<I/σ(I)>	8	11.6	2.5
Completeness [%]	99.3	98.4	99.5
Redundancy	3.4	3	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	100 mM Bis-Tris propane, 100 mM NaCl, 1.2-1.8 M (NH4)2SO4