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5RKZ

PanDDA analysis group deposition of ground-state model of human NUDT22 screened against the DSPL fragment library by X-ray Crystallography

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2016-03-07
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.92819
Spacegroup nameP 21 21 21
Unit cell lengths49.550, 52.390, 101.730
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution50.920 - 1.380
R-factor0.1849
Rwork0.183
R-free0.21110
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)5lf9
RMSD bond length0.023
RMSD bond angle2.076
Data reduction softwareXDS
Data scaling softwareAimless (0.5.26)
Phasing softwareREFMAC
Refinement softwareREFMAC (5.8.0189)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]50.87050.8701.420
High resolution limit [Å]1.3806.1701.380
Rmerge0.0620.0351.491
Rmeas0.0680.0381.659
Rpim0.0270.0160.719
Total number of observations348246414421158
Number of reflections55239
<I/σ(I)>13.546.21.1
Completeness [%]99.999.799.8
Redundancy6.35.75.2
CC(1/2)0.9990.9980.535
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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