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4MFB

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsNSLS BEAMLINE X29A
Synchrotron siteNSLS
BeamlineX29A
Temperature [K]77
Detector technologyCCD
Collection date2012-10-03
DetectorADSC QUANTUM 315
Wavelength(s)1.075
Spacegroup nameC 1 2 1
Unit cell lengths223.946, 69.404, 104.874
Unit cell angles90.00, 105.87, 90.00
Refinement procedure
Resolution36.603 - 2.880
R-factor0.2368
Rwork0.237
R-free0.26940
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4h4m
RMSD bond length0.003
RMSD bond angle0.770
Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Phasing softwarePHASER
Refinement softwarePHENIX (1.8.2_1309)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]50.00050.0002.930
High resolution limit [Å]2.8807.8102.880
Rmerge0.0280.479
Number of reflections35128
<I/σ(I)>28.2
Completeness [%]99.093.491.2
Redundancy3.73.53.4
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP627712.5% (w/v) PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM MES pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K

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