8DX8
HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-chloro-6-fluorophenethylamine at the 415 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 | 161.672, 73.124, 109.347 |
| Unit cell angles | 90.00, 99.91, 90.00 |
Refinement procedure
| Resolution | 41.960 - 1.850 |
| R-factor | 0.2011 |
| Rwork | 0.201 |
| R-free | 0.22310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4g1q |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.961 |
| 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 | 0.066 | 0.042 | 0.541 |
| Rmeas | 0.078 | 0.049 | 0.675 |
| Rpim | 0.041 | 0.025 | 0.397 |
| Total number of observations | 333839 | ||
| Number of reflections | 105168 | 5490 | 5145 |
| <I/σ(I)> | 10.6 | ||
| Completeness [%] | 98.7 | 99.7 | 96.2 |
| Redundancy | 3.2 | 3.7 | 2.5 |
| CC(1/2) | 0.996 | 0.446 |
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 |
