5VQS
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acrylamide (JLJ685), 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 | 222.849, 67.966, 103.670 |
Unit cell angles | 90.00, 107.64, 90.00 |
Refinement procedure
Resolution | 41.145 - 2.504 |
R-factor | 0.2223 |
Rwork | 0.222 |
R-free | 0.24190 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4we1 |
RMSD bond length | 0.002 |
RMSD bond angle | 0.512 |
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 | 2.540 |
High resolution limit [Å] | 2.500 | 6.780 | 2.500 |
Rmerge | 0.070 | 0.025 | 0.537 |
Rmeas | 0.082 | 0.030 | 0.623 |
Rpim | 0.042 | 0.015 | 0.316 |
Number of reflections | 51113 | ||
<I/σ(I)> | 11.3 | ||
Completeness [%] | 99.9 | 99.3 | 99.7 |
Redundancy | 3.8 | 3.6 | 3.8 |
CC(1/2) | 0.997 | 0.815 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 50 mM MES pH 6.0, 14% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine |