7SNZ
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 6-((2-((4-cyanophenyl)amino)pyrimidin-4-yl)amino)-5,7-dimethylindolizine-2-carbonitrile (JLJ604)
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 | 2014-03-07 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 161.909, 72.527, 108.950 |
| Unit cell angles | 90.00, 100.46, 90.00 |
Refinement procedure
| Resolution | 42.830 - 2.368 |
| R-factor | 0.2063 |
| Rwork | 0.205 |
| R-free | 0.24460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5c24 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.916 |
| Data reduction software | DENZO |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.410 |
| High resolution limit [Å] | 2.368 | 2.368 |
| Rmerge | 0.098 | 0.488 |
| Number of reflections | 50672 | 2513 |
| <I/σ(I)> | 25.85 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.7 | 3.6 |
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 |
