6X4C
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-5,8-dimethyl-2-naphthonitrile (JLJ658), 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 | 2015-11-15 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 162.186, 74.110, 108.357 |
| Unit cell angles | 90.00, 100.13, 90.00 |
Refinement procedure
| Resolution | 43.228 - 2.861 |
| R-factor | 0.222 |
| Rwork | 0.220 |
| R-free | 0.25840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ter |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.634 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.900 |
| High resolution limit [Å] | 2.850 | 7.730 | 2.850 |
| Rmerge | 0.057 | 0.031 | 0.517 |
| Rmeas | 0.067 | 0.036 | 0.602 |
| Rpim | 0.034 | 0.019 | 0.307 |
| Total number of observations | 109765 | ||
| Number of reflections | 29311 | 1510 | 1416 |
| <I/σ(I)> | 15.6 | ||
| Completeness [%] | 99.8 | 97.9 | 99.7 |
| Redundancy | 3.7 | 3.6 | 3.8 |
| CC(1/2) | 0.998 | 0.812 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine |
