8U6P
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-((2-cyanoindolizin-8-yl)oxy)phenoxy)-N,N-dimethylpropanamide (JLJ754), a non-nucleoside inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-1 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-06-28 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9201 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 222.208, 67.384, 103.193 |
| Unit cell angles | 90.00, 107.67, 90.00 |
Refinement procedure
| Resolution | 41.630 - 2.810 |
| R-factor | 0.2126 |
| Rwork | 0.210 |
| R-free | 0.25980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.056 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 108.398 | 2.596 |
| High resolution limit [Å] | 2.550 | 2.550 |
| Rmerge | 0.800 | 2.380 |
| Rmeas | 0.095 | 2.794 |
| Rpim | 0.035 | 1.038 |
| Number of reflections | 51420 | 2564 |
| <I/σ(I)> | 11.2 | |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.8 | 7.1 |
| CC(1/2) | 0.998 | 0.347 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 50 mM MES pH 5.5, 17.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine |
