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5QJ9

PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z768399682

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2018-07-07
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.91587
Spacegroup nameP 1
Unit cell lengths49.594, 59.884, 79.674
Unit cell angles79.45, 81.18, 75.37
Refinement procedure
Resolution77.830 - 1.850
R-factor0.2442
Rwork0.242
R-free0.28840
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)6gru
RMSD bond length0.015
RMSD bond angle1.787
Data reduction softwareXDS
Data scaling softwareAimless (0.7.1)
Phasing softwareREFMAC
Refinement softwareREFMAC (5.8.0189)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]77.82077.8201.900
High resolution limit [Å]1.8508.2701.850
Rmerge0.0480.0230.573
Rmeas0.0680.0320.810
Rpim0.0480.0230.573
Total number of observations12453015589217
Number of reflections71290
<I/σ(I)>7.122.70.9
Completeness [%]96.59995.4
Redundancy1.71.91.8
CC(1/2)0.9970.9970.674
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP293.1533 % PEG4k, 0.2 MgCl2 and 0.1 M Tris

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