2A5K
Crystal structures of SARS coronavirus main peptidase inhibited by an aza-peptide epoxide in space group P212121
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-08-25 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.115869 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 65.353, 67.478, 167.322 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.300 |
| R-factor | 0.1782 |
| Rwork | 0.175 |
| R-free | 0.24889 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2a5a |
| RMSD bond length | 0.021 |
| RMSD bond angle | 1.944 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 33305 | |
| Completeness [%] | 99.2 | 95.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | ammonium acetate, PEG 8000, ethylene glycol, dithiothreitol, MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
