3KFN
HIV Protease (PR) with inhibitor TL-3 and fragment hit 4D9 by soaking
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-04-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.950, 85.570, 46.490 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.550 - 1.770 |
| R-factor | 0.217 |
| Rwork | 0.214 |
| R-free | 0.27400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | HIV PR dimer generated from PDB entry 2AZ8 |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.884 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.564 | 1.820 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.089 | 0.637 |
| Number of reflections | 21896 | |
| <I/σ(I)> | 3 | 1.1 |
| Completeness [%] | 93.7 | 92.5 |
| Redundancy | 3.4 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 277 | 0.5 M KSCN, 0.1 M MES-HCL, pH 7.0, 10% DMSO, VAPOR DIFFUSION, temperature 277K |
