4G1Q
Crystal structure of HIV-1 reverse transcriptase (RT) in complex with Rilpivirine (TMC278, Edurant), a non-nucleoside rt-inhibiting drug
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-10-12 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 162.713, 72.517, 109.514 |
| Unit cell angles | 90.00, 100.84, 90.00 |
Refinement procedure
| Resolution | 35.853 - 1.510 |
| R-factor | 0.155 |
| Rwork | 0.154 |
| R-free | 0.19320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2zd1 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.362 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((phenix.refine: 1.7.3_928)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.055 | 0.797 |
| Number of reflections | 193097 | |
| <I/σ(I)> | 20 | 1.6 |
| Completeness [%] | 96.9 | 93.3 |
| Redundancy | 6.2 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 277 | PEG 8000, AMMONIUM SULFATE, MGCL2,IMIDAZOLE, pH 6.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
