4LSN
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ518), 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 | 2012-10-03 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.075 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 222.824, 68.593, 103.542 |
Unit cell angles | 90.00, 107.41, 90.00 |
Refinement procedure
Resolution | 36.142 - 3.100 |
R-factor | 0.253 |
Rwork | 0.253 |
R-free | 0.30080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4h4m |
RMSD bond length | 0.003 |
RMSD bond angle | 0.868 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 3.040 |
High resolution limit [Å] | 2.990 | 8.110 | 2.990 |
Rmerge | 0.078 | 0.037 | 0.488 |
Number of reflections | 29672 | ||
<I/σ(I)> | 12.9 | ||
Completeness [%] | 97.0 | 72.5 | 99.1 |
Redundancy | 3.7 | 3.2 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 15% (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 |