5VCK
HIV Protease (PR) with TL-3 in the active site and (Z)-N-(thiazol-2-yl)-N'-tosylcarbamimidate in the exosite
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-05-25 |
| Detector | ADSC QUANTUM 1 |
| Wavelength(s) | 0.9794 |
| Spacegroup name | P 61 |
| Unit cell lengths | 62.953, 62.953, 82.306 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 32.846 - 1.800 |
| R-factor | 0.1755 |
| Rwork | 0.173 |
| R-free | 0.21420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ejk |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.854 |
| Data reduction software | autoXDS |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 32.846 | 32.846 | 1.790 |
| High resolution limit [Å] | 1.701 | 5.380 | 1.701 |
| Rmerge | 0.028 | 1.635 | |
| Rmeas | 0.057 | 0.031 | 1.840 |
| Rpim | 0.022 | 0.012 | 0.828 |
| Number of reflections | 20325 | ||
| <I/σ(I)> | 16.3 | 15.8 | 0.5 |
| Completeness [%] | 99.8 | 99.6 | 98.9 |
| Redundancy | 6.4 | 6.5 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6 | 298 | 1.3M NH4SO4, pH 6.0 |
