2ZD1
Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with TMC278 (Rilpivirine), A Non-nucleoside RT Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE F1 |
| Synchrotron site | CHESS |
| Beamline | F1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9167 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 163.368, 73.256, 110.074 |
| Unit cell angles | 90.00, 100.07, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.800 |
| R-factor | 0.22 |
| Rwork | 0.220 |
| R-free | 0.24800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1s6q |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.400 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.091 | 0.573 |
| Number of reflections | 113256 | |
| <I/σ(I)> | 12.4 | 1.3 |
| Completeness [%] | 95.3 | 86 |
| Redundancy | 2.9 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 277 | PEG 8000, ammonium sulfate, MgCl2, imidazole, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
