4NJT
Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with darunavir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2012-09-25 |
| Detector | RIGAKU SATURN A200 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.950, 57.600, 86.480 |
| Unit cell angles | 90.00, 90.02, 90.00 |
Refinement procedure
| Resolution | 22.475 - 1.950 |
| R-factor | 0.2018 |
| Rwork | 0.200 |
| R-free | 0.24250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.261 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | BALBES |
| Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.830 | 2.006 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.097 | 0.097 |
| Number of reflections | 31996 | |
| <I/σ(I)> | 7.6 | |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 298 | 1.0 M sodium chloride (precipitant), 0.1 M citric acid (buffer), pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
