5TW3
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a Non-nucleoside Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-04-05 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 224.445, 69.469, 104.547 |
| Unit cell angles | 90.00, 106.04, 90.00 |
Refinement procedure
| Resolution | 41.375 - 2.853 |
| R-factor | 0.2292 |
| Rwork | 0.227 |
| R-free | 0.27250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4we1 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.631 |
| Data reduction software | HKL-2000 (706e) |
| Data scaling software | HKL-2000 (706e) |
| Phasing software | PHASER (1.9_1692) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.375 | 50.000 | 2.900 |
| High resolution limit [Å] | 2.850 | 7.730 | 2.850 |
| Rmerge | 0.069 | 0.028 | 0.510 |
| Rmeas | 0.081 | ||
| Rpim | 0.041 | ||
| Total number of observations | 137490 | ||
| Number of reflections | 36173 | ||
| <I/σ(I)> | 9.9 | ||
| Completeness [%] | 99.4 | 98.3 | 99 |
| Redundancy | 3.8 | 3.6 | 3.8 |
| CC(1/2) | 0.997 | 0.847 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 50 mM MES pH 6.0, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine |
