8DXE
HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-amino-6-fluorobenzonitrile at the NNRTI adjacent site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-04-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 162.226, 72.717, 109.555 |
| Unit cell angles | 90.00, 100.51, 90.00 |
Refinement procedure
| Resolution | 42.060 - 1.850 |
| R-factor | 0.1895 |
| Rwork | 0.189 |
| R-free | 0.21660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4g1q |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.151 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (dev_3051) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.880 |
| High resolution limit [Å] | 1.850 | 5.020 | 1.850 |
| Rmerge | 0.075 | 0.055 | 0.594 |
| Rmeas | 0.087 | 0.065 | 0.698 |
| Rpim | 0.045 | 0.033 | 0.363 |
| Total number of observations | 380131 | ||
| Number of reflections | 106434 | 5501 | 5240 |
| <I/σ(I)> | 10.1 | ||
| Completeness [%] | 99.7 | 99.7 | 99.4 |
| Redundancy | 3.6 | 3.6 | 3.6 |
| CC(1/2) | 0.976 | 0.718 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 10-12% PEG 8000, 4% PEG 400, 100 mM imidazole pH 6.4-6.6, 15 mM MgSO4, 100 mM amm sulfate, 5 mM TCEP |
