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7ZL5

Azosemide in complex with Carbonic Anhydrase I

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsELETTRA BEAMLINE 11.2C
Synchrotron siteELETTRA
Beamline11.2C
Temperature [K]100
Detector technologyPIXEL
Collection date2021-11-03
DetectorDECTRIS PILATUS3 6M
Wavelength(s)0.971700
Spacegroup nameP 21 21 21
Unit cell lengths63.230, 71.780, 120.940
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution46.289 - 1.479
Rwork0.184
R-free0.21390
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1jv0
RMSD bond length0.013
RMSD bond angle1.786
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwareREFMAC
Refinement softwareREFMAC (5.8.0267)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]46.2891.520
High resolution limit [Å]1.4791.479
Rmerge0.0491.232
Rmeas0.0521.286
Number of reflections925066748
<I/σ(I)>24.432.27
Completeness [%]100.0100
Redundancy12.4812.35
CC(1/2)1.0000.872
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP929328-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0

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