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5EE2

The crystal structure of the C-terminal beta-barrel of HpuA from Neisseria gonorrhoeae

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04
Synchrotron siteDiamond
BeamlineI04
Temperature [K]100
Detector technologyPIXEL
Collection date2014-03-09
DetectorDECTRIS PILATUS3 6M
Wavelength(s)0.97949
Spacegroup nameH 3
Unit cell lengths61.920, 61.920, 92.241
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution46.360 - 1.950
R-factor0.1808
Rwork0.178
R-free0.23030
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)5EC6 residues 168-322
RMSD bond length0.011
RMSD bond angle1.384
Data reduction softwareMOSFLM
Data scaling softwareSCALA (3.3.21)
Phasing softwareMOLREP
Refinement softwareREFMAC (5.8.0069)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]46.36030.9602.060
High resolution limit [Å]1.9506.1701.950
Rmerge0.0350.540
Rmeas0.096
Rpim0.0470.0200.314
Total number of observations3813712195362
Number of reflections9586
<I/σ(I)>9.120.62.3
Completeness [%]99.898.599.9
Redundancy443.9
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP6.9291100 mM Hepes, 1.6 M ammonium sulfate, 0.8 % Peg 400, 200 mM sodium thiocyanate

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