4RZ8
Crystal structure of HIV-1 gp120 core in complex with NBD-11021, a small molecule CD4-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 | IMAGE PLATE |
| Collection date | 2014-02-14 |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 113.621, 68.842, 116.192 |
| Unit cell angles | 90.00, 110.59, 90.00 |
Refinement procedure
| Resolution | 44.027 - 1.900 |
| R-factor | 0.2269 |
| Rwork | 0.227 |
| R-free | 0.24350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB ID: 3TGT |
| RMSD bond length | 0.001 |
| RMSD bond angle | 0.448 |
| Data reduction software | HKL-2000 |
| Data scaling software | PROTEUM PLUS (PLUS) |
| Phasing software | PHASES |
| Refinement software | PHENIX ((phenix.refine: dev_1839)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.850 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmerge | 0.067 | 0.487 |
| Number of reflections | 131370 | |
| <I/σ(I)> | 19.9 | 1.28 |
| Completeness [%] | 87.5 | 28.1 |
| Redundancy | 3.4 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 10% PEG 8000, 5% iso-propanol, 0.1M HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
