8U6I
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(2-((2-cyanoindolizin-8-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ745), 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 | 2022-11-09 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.9201 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 221.730, 67.932, 103.333 |
Unit cell angles | 90.00, 107.81, 90.00 |
Refinement procedure
Resolution | 32.700 - 2.460 |
R-factor | 0.2227 |
Rwork | 0.221 |
R-free | 0.27760 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.993 |
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] | 98.383 | 2.502 |
High resolution limit [Å] | 2.459 | 2.459 |
Rmerge | 0.117 | 2.259 |
Rmeas | 0.138 | 2.652 |
Rpim | 0.073 | 1.382 |
Number of reflections | 53557 | 2652 |
<I/σ(I)> | 9.5 | 1 |
Completeness [%] | 99.9 | 100 |
Redundancy | 6.9 | |
CC(1/2) | 0.997 | 0.375 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.3 | 277 | 50 mM Imidazole pH 6.3, 17.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine |