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CRYSTAL STRUCTURE OF THE D10-P1/IQN17 COMPLEX: A D-PEPTIDE INHIBITOR OF HIV-1 ENTRY BOUND TO THE GP41 COILED-COIL POCKET.
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X4A |
| Synchrotron site | NSLS |
| Beamline | X4A |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 1999-03-24 |
| Detector | RIGAKU RAXIS |
| Wavelength(s) | 1.1197, 1.1393, 1.1403, 1.1399 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 41.829, 41.829, 84.817 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 10.000 - 1.500 |
| R-factor | 0.214 |
| Rwork | 0.214 |
| R-free | 0.24500 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.500 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MLPHARE |
| Refinement software | CNS (0.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.000 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.048 | 0.235 |
| Number of reflections | 13604 | |
| <I/σ(I)> | 16.8 | 4.5 |
| Completeness [%] | 93.8 | 86.8 |
| Redundancy | 6.5 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293 | 10% PEG 4000 0.1 M SODIUM CITRATE 20% 2-PROPANOL, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | IQN17 | 1.4 (mM) | |
| 2 | 1 | drop | D10-p1 | 1.5 (mM) | |
| 3 | 1 | reservoir | PEG4000 | 10 (%) | |
| 4 | 1 | reservoir | sodium citrate | 0.1 (M) | |
| 5 | 1 | reservoir | 2-propanol | 20 (%) |
