5C25
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 6-((4-((4-cyanophenyl)amino)-1,3,5-triazin-2-yl)amino)-5,7-dimethyl-2-naphthonitrile (JLJ639), 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 | 162.554, 72.969, 109.479 |
| Unit cell angles | 90.00, 100.66, 90.00 |
Refinement procedure
| Resolution | 43.458 - 2.841 |
| R-factor | 0.2185 |
| Rwork | 0.216 |
| R-free | 0.26310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2zd1 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.552 |
| Data reduction software | XDS (March 1, 2015) |
| Data scaling software | XDS (March 1, 2015) |
| Phasing software | PHASER (1.9_1692) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.010 |
| High resolution limit [Å] | 2.840 | 2.840 |
| Rmerge | 0.459 | |
| Number of reflections | 29671 | |
| <I/σ(I)> | 14.61 | 2.95 |
| Completeness [%] | 98.9 | 95.7 |
| Redundancy | 3.7 | 3.46 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 14% PEG 8000, 100 mM Ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, 15 mM HEPES pH 7.0 |
