4LSL
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ476), 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 | 2013-02-20 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.075 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 224.872, 69.316, 104.341 |
Unit cell angles | 90.00, 106.38, 90.00 |
Refinement procedure
Resolution | 34.766 - 2.690 |
R-factor | 0.2437 |
Rwork | 0.244 |
R-free | 0.26990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4h4m |
RMSD bond length | 0.003 |
RMSD bond angle | 0.818 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.740 |
High resolution limit [Å] | 2.690 | 7.290 | 2.690 |
Rmerge | 0.071 | 0.040 | 0.427 |
Number of reflections | 42552 | ||
<I/σ(I)> | 18 | ||
Completeness [%] | 98.8 | 78.4 | 100 |
Redundancy | 3.8 | 3.4 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 15% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |