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5FHQ

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

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04
Synchrotron siteDiamond
BeamlineI04
Temperature [K]100
Detector technologyPIXEL
Collection date2014-03-09
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.978
Spacegroup nameP 32 2 1
Unit cell lengths50.720, 50.720, 167.550
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution38.902 - 1.630
R-factor0.1562
Rwork0.155
R-free0.18790
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3nwe
RMSD bond length0.014
RMSD bond angle1.425
Data reduction softwarexia2
Data scaling softwarexia2
Phasing softwarePHASER
Refinement softwarePHENIX (dev_1977)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]38.9021.688
High resolution limit [Å]1.6301.630
Rmerge0.701
Number of reflections31410
<I/σ(I)>16.692.2
Completeness [%]93.097
Redundancy6.26.4
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7.4277200 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)

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