3DCR
X-ray structure of HIV-1 protease and hydrated form of ketomethylene isostere inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2007-02-26 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.03320 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.200, 58.077, 61.658 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.400 |
| R-factor | 0.204 |
| Rwork | 0.204 |
| R-free | 0.21500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4hvp |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.684 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.450 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.084 | 0.384 |
| Number of reflections | 37029 | |
| <I/σ(I)> | 32 | 6.3 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 6.8 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.1M CITRATE, 0.2M SODIUM PHOPHATE, 30% (W/V) AMMONIUM SULFATE, 10% (V/V) DMSO, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
