3I8W
Crystal structure of a metallacarborane inhibitor bound to HIV protease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-10-22 |
| Detector | SBC-3 |
| Wavelength(s) | 0.975 |
| Spacegroup name | C 2 2 2 |
| Unit cell lengths | 58.158, 92.343, 48.952 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.780 - 1.700 |
| R-factor | 0.17776 |
| Rwork | 0.176 |
| R-free | 0.21192 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ztz |
| RMSD bond length | 0.016 |
| RMSD bond angle | 3.761 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.3.0037) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.049 | 0.558 |
| Number of reflections | 14821 | |
| <I/σ(I)> | 55.87 | 4.3 |
| Completeness [%] | 95.4 | 70.1 |
| Redundancy | 8.2 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6 | 292 | 0.1M CAPS pH 10.5, 1.2M Sodium Dihydrogen Phosphate, 0.2M pottasium hydrogen phosphate, 0.2M Lithium Sulphate, final pH 6.0, Cpr=7mg/ml, 5-fold molar inhibitor excess, VAPOR DIFFUSION, temperature 292K |
