3EL9
Crystal structure of atazanavir (ATV) in complex with a multidrug HIV-1 protease (V82T/I84V)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 140 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-02-07 |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.729, 58.065, 61.396 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.600 |
| R-factor | 0.194 |
| Rwork | 0.192 |
| R-free | 0.21700 |
| Starting model (for MR) | 1f7a |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.349 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.063 | 0.706 |
| Number of reflections | 23108 | |
| <I/σ(I)> | 19.415 | |
| Completeness [%] | 93.6 | 90.3 |
| Redundancy | 3.8 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.2 | 300 | pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 300K |
