8DXK
HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromopyrazole at multiple sites
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 | 2020-12-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 162.471, 72.983, 109.316 |
| Unit cell angles | 90.00, 100.69, 90.00 |
Refinement procedure
| Resolution | 38.000 - 2.000 |
| R-factor | 0.1819 |
| Rwork | 0.181 |
| R-free | 0.21510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4g1q |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.222 |
| 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 | 2.030 |
| High resolution limit [Å] | 2.000 | 5.430 | 2.000 |
| Rmerge | 0.187 | 0.067 | 1.863 |
| Rmeas | 0.205 | 0.073 | 2.091 |
| Rpim | 0.081 | 0.028 | 0.939 |
| Total number of observations | 517817 | ||
| Number of reflections | 85185 | 4406 | 4258 |
| <I/σ(I)> | 7.3 | ||
| Completeness [%] | 99.9 | 99.9 | 99.7 |
| Redundancy | 6.1 | 6.5 | 4.5 |
| CC(1/2) | 0.995 | 0.309 |
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 |
