3EM4
Crystal structure of atazanavir (ATV) in complex with I50L/A71V drug-resistant HIV-1 protease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 200 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-08-17 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.231, 59.540, 59.863 |
| Unit cell angles | 90.00, 82.22, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.100 |
| R-factor | 0.183 |
| Rwork | 0.179 |
| R-free | 0.24900 |
| Starting model (for MR) | 1f7a |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.413 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
| Rmerge | 0.069 | 0.035 | 0.493 |
| Number of reflections | 20006 | ||
| <I/σ(I)> | 14.007 | ||
| Completeness [%] | 95.8 | 95.3 | 90.1 |
| Redundancy | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 300 | pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 300K |
