5VQT
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 2-chloro-N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacetamide (JLJ686), 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 | 2017-02-09 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 162.503, 73.471, 108.503 |
Unit cell angles | 90.00, 99.54, 90.00 |
Refinement procedure
Resolution | 43.206 - 2.556 |
R-factor | 0.2264 |
Rwork | 0.226 |
R-free | 0.24150 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5vqq |
RMSD bond length | 0.002 |
RMSD bond angle | 0.484 |
Data reduction software | HKL-2000 (714) |
Data scaling software | HKL-2000 (714) |
Phasing software | PHENIX (1.10.1_2155) |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.590 |
High resolution limit [Å] | 2.550 | 6.920 | 2.550 |
Rmerge | 0.071 | 0.050 | 0.547 |
Rmeas | 0.083 | 0.059 | 0.637 |
Rpim | 0.043 | 0.030 | 0.325 |
Number of reflections | 40917 | ||
<I/σ(I)> | 12.5 | ||
Completeness [%] | 99.9 | 98.9 | 99.7 |
Redundancy | 3.8 | 3.6 | 3.8 |
CC(1/2) | 0.991 | 0.789 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 50 mM imidazole pH 7.0, 16% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine |