3LZS
Crystal Structure of HIV-1 CRF01_AE Protease in Complex with Darunavir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-05-02 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.08 |
| Spacegroup name | P 61 |
| Unit cell lengths | 62.164, 62.164, 82.705 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 1.950 |
| R-factor | 0.203 |
| Rwork | 0.200 |
| R-free | 0.25900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tsu |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.548 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 100.000 | 100.000 | 2.020 |
| High resolution limit [Å] | 1.950 | 4.200 | 1.950 |
| Rmerge | 0.066 | 0.040 | 0.363 |
| Number of reflections | 12493 | ||
| <I/σ(I)> | 11.2 | ||
| Completeness [%] | 93.9 | 98.9 | 100 |
| Redundancy | 7.1 | 6.8 | 7.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 295 | 126mM Phosphate buffer pH 6.2, 63mM Sodium Citrate, 18-33% Ammonium Sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
