5FHR

Crystal structure of Y200L mutant of Rat Catechol-O-Methyltransferase in complex with AdoMet and 3,5-dinitrocatechol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	61.700, 79.370, 109.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.713 - 1.630
R-factor	0.1599
Rwork	0.159
R-free	0.17820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nwe
RMSD bond length	0.010
RMSD bond angle	1.337
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.713	1.680
High resolution limit [Å]	1.630	1.630
Rmerge	0.139	0.756
Number of reflections	66577
<I/σ(I)>	10.63	2.98
Completeness [%]	98.0	98
Redundancy	7.5	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	200nl of protein mixed with an equal volume of 0.09 M [0.3 M sodium fluoride; 0.3 M sodium bromide; 0.3 M sodium iodide], 0.1 M Tris / Bicine pH 8.5, 50% [40% v/v PEG 500* MME; 20 % w/v PEG 20000] Morpheus HT96 condition B9