4H4O
Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with (E)-3-(3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)- 4-fluorophenoxy)-5-fluorophenyl)acrylonitrile (JLJ506), A Non-nucleoside inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 77 |
Detector technology | CCD |
Collection date | 2012-06-13 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.075 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 225.451, 69.575, 104.401 |
Unit cell angles | 90.00, 106.21, 90.00 |
Refinement procedure
Resolution | 41.722 - 2.900 |
R-factor | 0.2324 |
Rwork | 0.232 |
R-free | 0.26500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB Code 1S9E |
RMSD bond length | 0.003 |
RMSD bond angle | 0.876 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.722 | 50.000 | 2.950 |
High resolution limit [Å] | 2.900 | 7.860 | 2.900 |
Rmerge | 0.072 | 0.028 | 0.596 |
Number of reflections | 34778 | ||
<I/σ(I)> | 10.2 | 2.6 | |
Completeness [%] | 99.9 | 98.4 | 99.9 |
Redundancy | 3.8 | 3.6 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 20% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine-HCl, 50 mM HEPES pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |