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7PXO

Structure of the Diels Alderase enzyme AbyU, from Micromonospora maris, co-crystallised with a non transformable substrate analogue

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I24
Synchrotron siteDiamond
BeamlineI24
Temperature [K]193
Detector technologyPIXEL
Collection date2021-04-23
DetectorDECTRIS PILATUS3 6M
Wavelength(s)0.9999
Spacegroup nameP 1 21 1
Unit cell lengths73.570, 61.560, 87.780
Unit cell angles90.00, 112.96, 90.00
Refinement procedure
Resolution49.020 - 1.950
R-factor0.2191
Rwork0.218
R-free0.24544
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)5dyv
RMSD bond length0.007
RMSD bond angle1.682
Data reduction softwarexia2
Data scaling softwareAimless
Phasing softwareMOLREP
Refinement softwareREFMAC (5.8.0425)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]61.5602.000
High resolution limit [Å]1.9501.950
Rmeas0.189
Rpim0.0760.938
Number of reflections527933710
<I/σ(I)>7.2
Completeness [%]99.8
Redundancy6.3
CC(1/2)0.9890.293
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.52910.02 M MgCl2, 0.1 M HEPES, 22% Polyacrylic acid sodium salt (MW 5100), pH 7.5

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