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8UZD

The structure of IpCS3, a theobromine methyltransferase from Yerba Mate

Replaces:  8T2G
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 21-ID-G
Synchrotron siteAPS
Beamline21-ID-G
Temperature [K]100
Detector technologyCCD
Collection date2021-12-17
DetectorMARMOSAIC 300 mm CCD
Wavelength(s)0.9786
Spacegroup nameP 41 21 2
Unit cell lengths82.675, 82.675, 226.088
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution37.001 - 2.721
Rwork0.194
R-free0.24850
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.004
RMSD bond angle1.112
Data reduction softwareautoPROC
Data scaling softwareautoPROC
Phasing softwarePHENIX
Refinement softwareREFMAC (5.8.0267)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]37.0012.820
High resolution limit [Å]2.7202.720
Number of reflections219102122
<I/σ(I)>25.79
Completeness [%]99.9
Redundancy2
CC(1/2)0.9990.878
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP5.5282.1525% PEG 3350, 0.2 M NH4SO4, 0.1 M Bis Tris methane pH 5.5

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