2ZE2
Crystal structure of L100I/K103N mutant 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 |
| Collection date | 2006-05-28 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9176 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 163.533, 73.400, 109.287 |
| Unit cell angles | 90.00, 100.60, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.900 |
| R-factor | 0.241 |
| Rwork | 0.241 |
| R-free | 0.29900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2zd1 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.500 |
| 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] | 40.000 | 3.000 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.107 | 0.655 |
| Number of reflections | 28140 | |
| <I/σ(I)> | 8.6 | 1.4 |
| Completeness [%] | 98.7 | 94.6 |
| Redundancy | 3.3 | 2.7 |
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 |
