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 |