8DXJ
HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine 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 | 162.243, 72.809, 109.454 |
| Unit cell angles | 90.00, 100.51, 90.00 |
Refinement procedure
| Resolution | 42.940 - 1.800 |
| R-factor | 0.1874 |
| Rwork | 0.187 |
| R-free | 0.20710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4g1q |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.809 |
| 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 | 0.063 | 0.044 | 0.497 |
| Rmeas | 0.074 | 0.051 | 0.618 |
| Rpim | 0.039 | 0.026 | 0.361 |
| Total number of observations | 363064 | ||
| Number of reflections | 113731 | 5978 | 5445 |
| <I/σ(I)> | 11.6 | ||
| Completeness [%] | 97.8 | 99.7 | 94 |
| Redundancy | 3.2 | 3.6 | 2.5 |
| CC(1/2) | 0.995 | 0.450 |
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 |
