6X4F
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with methyl 2-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acetate (JLJ681), 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 | 2016-12-13 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 162.000, 73.710, 108.480 |
Unit cell angles | 90.00, 100.01, 90.00 |
Refinement procedure
Resolution | 43.126 - 2.720 |
R-factor | 0.224 |
Rwork | 0.223 |
R-free | 0.25180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ter |
RMSD bond length | 0.002 |
RMSD bond angle | 0.497 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.126 | 43.126 | 2.790 |
High resolution limit [Å] | 2.720 | 12.160 | 2.720 |
Rmerge | 0.060 | 0.021 | 0.610 |
Rmeas | 0.071 | 0.025 | 0.710 |
Total number of observations | 125248 | ||
Number of reflections | 33969 | 393 | 2529 |
<I/σ(I)> | 16.14 | 40.51 | 2.32 |
Completeness [%] | 99.5 | 94 | 99.9 |
Redundancy | 3.687 | 3.445 | 3.779 |
CC(1/2) | 0.998 | 0.999 | 0.817 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine |