5TER
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile (JLJ651), a Non-nucleoside Inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-08-14 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 162.620, 74.200, 108.600 |
Unit cell angles | 90.00, 99.98, 90.00 |
Refinement procedure
Resolution | 41.289 - 2.700 |
R-factor | 0.2315 |
Rwork | 0.230 |
R-free | 0.26650 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4rw6 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.642 |
Data reduction software | XDS (Jun 17, 2015) |
Data scaling software | XSCALE (Jun 17, 2015) |
Phasing software | PHASER (1.9_1692) |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.289 | 2.770 | |
High resolution limit [Å] | 2.700 | 12.070 | 2.700 |
Rmerge | 0.039 | 0.023 | 0.493 |
Number of reflections | 35179 | ||
<I/σ(I)> | 21.43 | 55.11 | 2.46 |
Completeness [%] | 99.8 | 94 | 100 |
Redundancy | 3.8 | 3.2 | |
CC(1/2) | 0.999 | 0.999 | 0.797 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 50 mM HEPES pH 7.0, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine |