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5R5I

PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N06325b

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2016-07-02
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.92819
Spacegroup nameP 21 21 21
Unit cell lengths49.560, 52.430, 101.810
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution50.900 - 1.700
R-factor0.1841
Rwork0.182
R-free0.21910
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)5lf9
RMSD bond length0.009
RMSD bond angle1.587
Data reduction softwareXDS
Data scaling softwareAimless (0.5.26)
Phasing softwareREFMAC
Refinement softwareREFMAC (5.8.0238)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]52.43052.4301.740
High resolution limit [Å]1.7007.6001.700
Rmerge0.0870.0261.362
Rmeas0.0950.0281.487
Rpim0.0370.0110.591
Total number of observations191839228613366
Number of reflections29953
<I/σ(I)>12.645.81.4
Completeness [%]99.999.499.9
Redundancy6.45.66.2
CC(1/2)0.9991.0000.571
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7.52770.1M HEPES pH 7.5, 0.3M sodium/potassium phosphate, 15% PEG Smear High, 20% ethylene glycol

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