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5QK6

PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1343633025

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2018-07-28
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.91587
Spacegroup nameP 1
Unit cell lengths49.260, 59.800, 80.310
Unit cell angles79.26, 81.50, 75.67
Refinement procedure
Resolution78.450 - 1.510
R-factor0.2282
Rwork0.227
R-free0.25490
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)6gru
RMSD bond length0.017
RMSD bond angle1.877
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]41.43041.4301.550
High resolution limit [Å]1.5106.7501.510
Rmerge0.0690.0620.682
Rmeas0.0970.0870.964
Rpim0.0690.0620.681
Total number of observations223045270913175
Number of reflections130552
<I/σ(I)>8.621.41
Completeness [%]95.898.293.6
Redundancy1.71.81.4
CC(1/2)0.9820.9730.511
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP293.1533 % PEG4k, 0.2 MgCl2 and 0.1 M Tris

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