4RW4
Crystal Structure of HIV-1 Reverse Transcriptase (K103N,Y181C) variant in complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 77 |
Detector technology | CCD |
Collection date | 2013-03-29 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.075 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 163.672, 74.063, 108.413 |
Unit cell angles | 90.00, 100.58, 90.00 |
Refinement procedure
Resolution | 35.523 - 2.674 |
R-factor | 0.2333 |
Rwork | 0.231 |
R-free | 0.27770 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | PDB Code: 4H4M |
RMSD bond length | 0.003 |
RMSD bond angle | 0.726 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.680 |
High resolution limit [Å] | 2.630 | 2.630 |
Number of reflections | 37152 | |
<I/σ(I)> | 31.7 | 2.1 |
Completeness [%] | 99.6 | 99.8 |
Redundancy | 3.8 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 16-20% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid (pH 7.0), VAPOR DIFFUSION, HANGING DROP, temperature 277K |