8DXI
HIV-1 reverse transcriptase/rilpivirine with bound fragment [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol 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 | 2019-04-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 162.433, 72.831, 109.626 |
| Unit cell angles | 90.00, 100.63, 90.00 |
Refinement procedure
| Resolution | 40.320 - 1.950 |
| R-factor | 0.1912 |
| Rwork | 0.191 |
| R-free | 0.21770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4g1q |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.229 |
| 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 | 1.980 |
| High resolution limit [Å] | 1.950 | 5.290 | 1.950 |
| Rmerge | 0.073 | 0.046 | 0.669 |
| Rmeas | 0.086 | 0.053 | 0.800 |
| Rpim | 0.045 | 0.027 | 0.433 |
| Total number of observations | 326189 | ||
| Number of reflections | 91938 | 4755 | 4589 |
| <I/σ(I)> | 10.5 | ||
| Completeness [%] | 99.9 | 99.8 | 99.7 |
| Redundancy | 3.5 | 3.6 | 3.3 |
| CC(1/2) | 0.992 | 0.602 |
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 |
