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7AEL

alpha 1-antitrypsin (C232S) complexed with GSK716

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I03
Synchrotron siteDiamond
BeamlineI03
Temperature [K]100
Detector technologyPIXEL
Collection date2017-02-10
DetectorDECTRIS PILATUS3 S 6M
Wavelength(s)0.9763
Spacegroup nameC 1 2 1
Unit cell lengths113.954, 39.592, 90.517
Unit cell angles90.00, 104.96, 90.00
Refinement procedure
Resolution55.050 - 1.760
Rwork0.189
R-free0.22390
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)internal
RMSD bond length0.004
RMSD bond angle1.225
Data reduction softwareXDS
Data scaling softwareAimless
Refinement softwareREFMAC (5.8.0258)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]55.0501.823
High resolution limit [Å]1.7601.760
Rmerge0.501
Number of reflections388753853
<I/σ(I)>19.61
Completeness [%]99.2
Redundancy3.3
CC(1/2)0.9990.805
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION29322% PEG1500, 0.2M MES pH 6.0

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