1GZL
Crystal structure of C14linkmid/IQN17: a cross-linked inhibitor of HIV-1 entry bound to the gp41 hydrophobic pocket
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X4A |
| Synchrotron site | NSLS |
| Beamline | X4A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2000-06-19 |
| Detector | ADSC CCD |
| Spacegroup name | P 63 |
| Unit cell lengths | 38.358, 38.358, 169.695 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 * - 1.860* |
| R-factor | 0.208 |
| Rwork | 0.208 |
| R-free | 0.24300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | UNBOUND IQN17 AND A MODEL OF C14LINKMID BOUND TO THE HYDROPHOBIC POCKET |
| RMSD bond length | 0.009 |
| RMSD bond angle | 15.900 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.860 |
| High resolution limit [Å] | 1.860 * | 1.800 |
| Rmerge | 0.044 * | 0.150 * |
| Total number of observations | 59821 * | |
| Number of reflections | 11190 * | |
| <I/σ(I)> | 13.6 | 7.2 |
| Completeness [%] | 94.3 * | 80.2 * |
| Redundancy | 5 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 8.6 | 16% ISOPROPANOL, 0.1 M TRIS, PH 8.6, 1 M (NH4)2SO4 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 1.2 (mM) | |
| 2 | 1 | reservoir | isopropanol | 16 (%) | |
| 3 | 1 | reservoir | Tris | 0.1 (M) | pH8.6 |
| 4 | 1 | reservoir | ammonium sulfate | 1 (M) |
