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3GY6

A comparative study on the inhibition of bovine beta-trypsin by the bis-benzamidines diminazene and pentamidine

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsLNLS BEAMLINE D03B-MX1
Synchrotron siteLNLS
BeamlineD03B-MX1
Temperature [K]100
Detector technologyCCD
Collection date2006-09-27
DetectorMAR CCD 165 mm
Wavelength(s)1.428
Spacegroup nameP 31 2 1
Unit cell lengths53.664, 53.664, 104.159
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution46.470 - 1.700
R-factor0.17918
Rwork0.177
R-free0.22716
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.013
RMSD bond angle1.568
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwareAMoRE
Refinement softwareREFMAC (5.0)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0001.750
High resolution limit [Å]1.7001.700
Number of reflections19834
<I/σ(I)>56.574.4
Completeness [%]98.887.9
Redundancy119.4
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP829114.5% PEG4000, 0.1M ammonium sulfate, 0.05M Tris-HCl, 0.008M CaCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K

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