8F9Z
Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-14204, an HIV-1 gp120 antagonist
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-12-02 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 65.196, 67.592, 87.907 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.440 - 1.940 |
| R-factor | 0.1843 |
| Rwork | 0.183 |
| R-free | 0.21640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.767 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.930 |
| High resolution limit [Å] | 1.900 | 5.160 | 1.900 |
| Rmerge | 0.095 | 0.063 | 0.821 |
| Total number of observations | 123759 | ||
| Number of reflections | 29019 | 1485 | 1148 |
| <I/σ(I)> | 6.9 | ||
| Completeness [%] | 92.2 | 85.8 | 74.1 |
| Redundancy | 4.3 | 3.3 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 293 | 12-14% PEG3350, 5% isopropanol, 0.1M HEPES, 7.4 |
