7SNP
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-(2-morpholinoethoxy)phenoxy)phenyl)acrylonitrile (JLJ530)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 80 |
Detector technology | CCD |
Collection date | 2012-08-03 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 224.820, 69.048, 104.337 |
Unit cell angles | 90.00, 106.29, 90.00 |
Refinement procedure
Resolution | 36.597 - 2.890 |
R-factor | 0.2272 |
Rwork | 0.224 |
R-free | 0.27190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4h4m |
RMSD bond length | 0.005 |
RMSD bond angle | 0.923 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.1_1168) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.597 | 2.950 |
High resolution limit [Å] | 2.890 | 2.890 |
Rmerge | 0.100 | |
Rmeas | 0.588 | |
Number of reflections | 34585 | 1642 |
<I/σ(I)> | 17.4 | |
Completeness [%] | 99.4 | |
Redundancy | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277.15 | 18% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid, pH 7.5 |