7TAZ
Crystal structure of HIV-1 reverse transcriptase (RT) in complex with VM-1500A, a non-nucleoside RT inhibitor
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 | 2020-12-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.03321 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 163.050, 73.870, 108.640 |
| Unit cell angles | 90.00, 99.96, 90.00 |
Refinement procedure
| Resolution | 48.620 - 2.400 |
| R-factor | 0.2239 |
| Rwork | 0.223 |
| R-free | 0.23620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4g1q |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.532 |
| Data reduction software | XDS (Jan 31, 2020) |
| Data scaling software | XSCALE (Jan 31, 2020) |
| Phasing software | PHASER (2.7.17) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.620 | 48.570 | 2.480 |
| High resolution limit [Å] | 2.400 | 9.600 | 2.400 |
| Rmerge | 0.049 | 0.031 | 0.769 |
| Rmeas | 0.053 | 0.034 | 0.831 |
| Rpim | 0.020 | 0.014 | 0.313 |
| Total number of observations | 4941 | 32254 | |
| Number of reflections | 49968 | 817 | 4594 |
| <I/σ(I)> | 19.8 | 62.1 | 2.7 |
| Completeness [%] | 99.9 | 98 | 100 |
| Redundancy | 6.8 | 6 | 7 |
| CC(1/2) | 0.999 | 0.998 | 0.876 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 277 | PEG 8,000, ammonium sulfate, Bis tris propane, ethylene glycol |
