8U6S
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(3-morpholino-3-oxopropoxy)phenoxy)indolizine-2-carbonitrile (JLJ757), 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 | 222.126, 68.624, 103.701 |
Unit cell angles | 90.00, 107.41, 90.00 |
Refinement procedure
Resolution | 51.070 - 2.990 |
R-factor | 0.2285 |
Rwork | 0.225 |
R-free | 0.29930 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.096 |
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] | 105.975 | 3.040 |
High resolution limit [Å] | 2.990 | 2.990 |
Rmerge | 0.084 | 2.366 |
Rmeas | 0.100 | 2.765 |
Rpim | 0.052 | 1.420 |
Number of reflections | 30403 | 1510 |
<I/σ(I)> | 12.8 | |
Completeness [%] | 99.8 | 100 |
Redundancy | 6.9 | 7.3 |
CC(1/2) | 0.998 | 0.369 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 277 | 50 mM Imidazole pH 6.8, 15% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine |