8DXH
HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroquinazolin-4-ol at W266 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 S 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 161.999, 72.760, 109.393 |
| Unit cell angles | 90.00, 100.59, 90.00 |
Refinement procedure
| Resolution | 40.250 - 1.800 |
| R-factor | 0.1901 |
| Rwork | 0.190 |
| R-free | 0.21290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4g1q |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.333 |
| 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 | 1.830 |
| High resolution limit [Å] | 1.800 | 4.880 | 1.800 |
| Rmerge | 0.065 | 0.047 | 0.648 |
| Rmeas | 0.076 | 0.055 | 0.763 |
| Rpim | 0.039 | 0.028 | 0.397 |
| Total number of observations | 413497 | ||
| Number of reflections | 115882 | 5974 | 5756 |
| <I/σ(I)> | 10.6 | ||
| Completeness [%] | 99.9 | 99.9 | 99.9 |
| Redundancy | 3.6 | 3.6 | 3.4 |
| CC(1/2) | 0.992 | 0.677 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 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 |
