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4AY3

Crystal structure of Bacillus anthracis PurE

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID14-1
Synchrotron siteESRF
BeamlineID14-1
Temperature [K]100
Detector technologyCCD
Collection date2009-03-17
DetectorQUANTUM
Spacegroup nameP 31 2 1
Unit cell lengths86.876, 86.876, 131.370
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution49.530 - 1.760
R-factor0.15301
Rwork0.152
R-free0.17789
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1xmp
RMSD bond length0.009
RMSD bond angle1.451
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwareMOLREP
Refinement softwareREFMAC (5.7.0027)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0001.820
High resolution limit [Å]1.7601.760
Rmerge0.0600.370
Number of reflections57503
<I/σ(I)>56.698.07
Completeness [%]99.999.9
Redundancy10.910.4
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
16.50.75M SODIUM ACETATE, 0.1M CACODYLATE PH 6.5

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