6X4A
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile (JLJ651), 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 | 161.769, 73.976, 107.899 |
| Unit cell angles | 90.00, 100.05, 90.00 |
Refinement procedure
| Resolution | 38.128 - 2.537 |
| R-factor | 0.2335 |
| Rwork | 0.232 |
| R-free | 0.26850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ter |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.611 |
| 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 | 2.570 |
| High resolution limit [Å] | 2.530 | 6.860 | 2.530 |
| Rmerge | 0.056 | 0.022 | 0.508 |
| Rmeas | 0.066 | 0.026 | 0.593 |
| Rpim | 0.034 | 0.014 | 0.304 |
| Total number of observations | 153854 | ||
| Number of reflections | 41537 | 2106 | 2042 |
| <I/σ(I)> | 16.5 | ||
| Completeness [%] | 99.7 | 97 | 99.6 |
| Redundancy | 3.7 | 3.6 | 3.7 |
| CC(1/2) | 0.999 | 0.789 |
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 |
