8U6N
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)-N,N-dimethylpropanamide (JLJ752), 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 | 209.572, 65.651, 100.573 |
Unit cell angles | 90.00, 114.67, 90.00 |
Refinement procedure
Resolution | 36.450 - 2.740 |
R-factor | 0.255 |
Rwork | 0.253 |
R-free | 0.29100 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.065 |
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] | 91.392 | 2.782 |
High resolution limit [Å] | 2.735 | 2.735 |
Rmerge | 0.080 | 1.971 |
Rmeas | 0.097 | 2.354 |
Rpim | 0.037 | 0.906 |
Number of reflections | 33124 | 1630 |
<I/σ(I)> | 11.2 | |
Completeness [%] | 99.8 | 100 |
Redundancy | 6.2 | |
CC(1/2) | 0.998 | 0.344 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 50 mM Tris pH 7.5, 15% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine |