8U6E
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenethyl)-N-methylacrylamide (JLJ738), 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 | 2022-10-19 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.9201 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 163.370, 74.022, 109.137 |
Unit cell angles | 90.00, 100.32, 90.00 |
Refinement procedure
Resolution | 30.710 - 2.310 |
R-factor | 0.2381 |
Rwork | 0.236 |
R-free | 0.29310 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 0.952 |
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] | 80.365 | 2.347 |
High resolution limit [Å] | 2.308 | 2.308 |
Rmerge | 0.099 | 2.082 |
Rmeas | 0.118 | 2.432 |
Rpim | 0.063 | 1.252 |
Number of reflections | 56580 | 2775 |
<I/σ(I)> | 9.8 | 0.9 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.8 | |
CC(1/2) | 0.997 | 0.371 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 50 mM Imidazole pH 6.0, 17.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine |