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3VQQ

HIV-1 integrase core domain in complex with 2,1,3-benzothiadiazol-4-amine

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron siteAustralian Synchrotron
BeamlineMX1
Temperature [K]100
Detector technologyCCD
Collection date2007-09-26
DetectorMAR CCD 165 mm
Wavelength(s)0.95361
Spacegroup nameP 21 21 21
Unit cell lengths60.399, 61.681, 81.893
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution38.180 - 2.000
R-factor0.18195
Rwork0.180
R-free0.22033
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3l3u
RMSD bond length0.021
RMSD bond angle2.242
Data reduction softwareMOSFLM
Data scaling softwareSCALA
Phasing softwareAMoRE
Refinement softwareREFMAC (5.6.0117)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]43.2002.110
High resolution limit [Å]2.0002.000
Rmerge0.1000.514
Number of reflections21238
<I/σ(I)>6.43.9
Completeness [%]99.899.4
Redundancy7.27.3
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP5.62951.6M AmSO4, 0.1M Na Citrate pH 5.6, 50mM CdCl2, VAPOR DIFFUSION, HANGING DROP, temperature 295K

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