3LAL
Crystal structure of HIV-1 reverse transcriptase in complex with N1-ethyl pyrimidinedione non-nucleoside inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-03-06 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.00 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 118.151, 154.124, 153.956 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.830 - 2.510 |
| R-factor | 0.221 |
| Rwork | 0.218 |
| R-free | 0.26700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1vrt |
| RMSD bond length | 0.146 |
| RMSD bond angle | 1.900 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | EPMR |
| Refinement software | CNX (2005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.550 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.040 | 0.467 |
| Number of reflections | 45844 | |
| <I/σ(I)> | 29.8 | 2.4 |
| Completeness [%] | 95.9 | 89.5 |
| Redundancy | 4 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 1.3M ammonium sulfate, 100mM cacodylate, 5mM sodium malonate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
