5FHQ

Crystal structure of (WT) Rat Catechol-O-Methyltransferase in complex with AdoMet and 3,5-dinitrocatechol (DNC)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978
Spacegroup name	P 32 2 1
Unit cell lengths	50.720, 50.720, 167.550
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.902 - 1.630
R-factor	0.1562
Rwork	0.155
R-free	0.18790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nwe
RMSD bond length	0.014
RMSD bond angle	1.425
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (dev_1977)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.902	1.688
High resolution limit [Å]	1.630	1.630
Rmerge		0.701
Number of reflections	31410
<I/σ(I)>	16.69	2.2
Completeness [%]	93.0	97
Redundancy	6.2	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	200 nL of protein with an equal volume of reservoir solution comprising (0.09 M [0.2 M sodium formate; 0.2 M ammonium acetate; 0.2 M sodium citrate tribasic dihydrate; 0.2 M sodium potassium tartrate tetrahydrate; 0.2 M sodium oxamate] 0.1 M Tris / Bicine pH 8.5, 50% [40% v/v PEG 500* MME; 20 % w/v PEG 20000] Morpheus HT96 condition G9)