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3DJK

Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-0255A

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 22-ID
Synchrotron siteAPS
Beamline22-ID
Temperature [K]100
Detector technologyCCD
Collection date2005-11-20
DetectorMARMOSAIC 300 mm CCD
Wavelength(s)0.8
Spacegroup nameP 21 21 2
Unit cell lengths57.956, 86.411, 46.029
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution10.000 - 1.000
R-factor0.1475
R-free0.17530
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)2qci
RMSD bond length0.017
RMSD bond angle0.034
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwareAMoRE
Refinement softwareSHELXL-97
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0001.040
High resolution limit [Å]1.0001.000
Rmerge0.0800.411
Number of reflections110362
<I/σ(I)>16.52.6
Completeness [%]88.452.6
Redundancy4.12.6
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1EVAPORATION4.2298Crystal was grown by the hanging-drop vapor-diffusion method at r temperature, from a 2.0mg/ml protein solution at pH4.2 with 0.1M sodium acetate, 1.2M sodium chloride, 10% DMSO. The inhibitor was mixed with protease in a ratio 15:1, EVAPORATION, temperature 298K

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