8CTA
Minimal 2:2 Ternary Complex between BI-224436 bound HIV-1 Integrase Catalytic Core Domain Dimer and Carboxy Terminal Domains
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-1 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-06 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.92 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 181.510, 116.510, 112.800 |
| Unit cell angles | 90.00, 103.61, 90.00 |
Refinement procedure
| Resolution | 19.850 - 2.930 |
| R-factor | 0.22023 |
| Rwork | 0.216 |
| R-free | 0.26129 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3l3u |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.477 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX (1.17.1.3660) |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.850 | 3.040 |
| High resolution limit [Å] | 2.930 | 2.930 |
| Rmerge | 0.078 | 1.100 |
| Rmeas | 0.090 | 1.250 |
| Rpim | 0.043 | 0.590 |
| Number of reflections | 48717 | 2000 |
| <I/σ(I)> | 10.8 | 1.8 |
| Completeness [%] | 90.4 | 41.1 |
| Redundancy | 4.1 | 4.3 |
| CC(1/2) | 0.997 | 0.915 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 293.15 | 20 mM Tris pH 7.4, 250-300 mM NaCl, 1 mM DTT, 25% ethylene glycol |
