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3NF9

Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron siteAustralian Synchrotron
BeamlineMX2
Temperature [K]100
Detector technologyCCD
Collection date2009-11-27
DetectorADSC QUANTUM 315
Wavelength(s)0.98
Spacegroup nameP 31
Unit cell lengths71.379, 71.379, 66.598
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution35.690 - 1.950
R-factor0.16579
Rwork0.164
R-free0.20753
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.026
RMSD bond angle2.313
Data reduction softwareMOSFLM
Data scaling softwareSCALA
Phasing softwarePHASER
Refinement softwareREFMAC (5.6.0062)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]66.7002.000
High resolution limit [Å]1.9001.900
Rmerge0.0670.411
Number of reflections30299
<I/σ(I)>14.94.2
Completeness [%]99.998.1
Redundancy5.45.3
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP5.32931.7M ammonium sulfate, 0.1M sodium acetate pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K

217705

数据于2024-03-27公开中

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