4KKO
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((4-methoxy-6-(2-morpholinoethoxy)-1,3,5-triazin-2-yl)amino)-2-((3-methylbut-2-en-1-yl)oxy)benzonitrile (JLJ513), a non-nucleoside inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X25 |
Synchrotron site | NSLS |
Beamline | X25 |
Temperature [K] | 77 |
Detector technology | PIXEL |
Collection date | 2012-11-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.100 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 162.584, 73.886, 109.416 |
Unit cell angles | 90.00, 100.16, 90.00 |
Refinement procedure
Resolution | 48.845 - 2.890 |
R-factor | 0.2457 |
Rwork | 0.246 |
R-free | 0.28880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB code: 2ZD1 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.788 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.1_1168) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.845 | 50.000 | 2.950 |
High resolution limit [Å] | 2.890 | 7.860 | 2.900 |
Rmerge | 0.192 | 0.176 | 0.470 |
Number of reflections | 28706 | ||
<I/σ(I)> | 6 | ||
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 3.4 | 3.3 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 17.5% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |