2A5I
Crystal structures of SARS coronavirus main peptidase inhibited by an aza-peptide epoxide in the space group C2
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 | 2004-11-17 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.115869 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 106.703, 83.677, 52.862 |
| Unit cell angles | 90.00, 105.65, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.880 |
| R-factor | 0.20034 |
| Rwork | 0.198 |
| R-free | 0.24224 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2a5a |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.342 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.950 |
| High resolution limit [Å] | 1.880 | 1.880 |
| Number of reflections | 35576 | |
| Completeness [%] | 96.3 | 90 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | ammonium acetate, PEG 10000, ethylene glycol, dimethyl sulfoxide, dithiothreitol, MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
