4O44
Crystal Structure of HIV-1 Reverse Transcriptase in complex with 4-((4-(mesitylamino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ529), 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 | 2012-06-13 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.075 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 226.166, 69.288, 104.264 |
Unit cell angles | 90.00, 106.80, 90.00 |
Refinement procedure
Resolution | 36.721 - 2.889 |
R-factor | 0.2361 |
Rwork | 0.233 |
R-free | 0.29030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1s9e |
RMSD bond length | 0.004 |
RMSD bond angle | 0.820 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.950 |
High resolution limit [Å] | 2.889 | 7.860 | 2.900 |
Rmerge | 0.103 | ||
Number of reflections | 34385 | ||
<I/σ(I)> | 19.8 | ||
Completeness [%] | 98.9 | 90.4 | 94.6 |
Redundancy | 3.6 | 3.4 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 20.0% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine-HCl, and 50 mM citric acid pH 5.5 or 50 mM HEPES pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |