8U6T
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(3-acryloyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ758), 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 | 2023-07-14 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.9201 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 222.153, 67.265, 103.259 |
Unit cell angles | 90.00, 108.10, 90.00 |
Refinement procedure
Resolution | 36.980 - 2.250 |
R-factor | 0.2477 |
Rwork | 0.247 |
R-free | 0.28670 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.972 |
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] | 98.148 | 2.287 |
High resolution limit [Å] | 2.248 | 2.248 |
Rmerge | 0.077 | 1.986 |
Rmeas | 0.099 | 2.552 |
Rpim | 0.062 | 1.589 |
Number of reflections | 69127 | 3386 |
<I/σ(I)> | 6.1 | |
Completeness [%] | 99.8 | 99.7 |
Redundancy | 4.7 | 4.8 |
CC(1/2) | 0.998 | 0.340 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 50 mM MES pH 5.5, 17.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine |