3D62
Development of Broad-Spectrum Halomethyl Ketone Inhibitors Against Coronavirus Main Protease 3CLpro
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X6A |
Synchrotron site | NSLS |
Beamline | X6A |
Detector technology | CCD |
Collection date | 2007-06-07 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 106.668, 45.160, 53.967 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.460 - 2.700 |
R-factor | 0.264 |
Rwork | 0.259 |
R-free | 0.36300 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.112 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.800 |
High resolution limit [Å] | 2.700 | 2.700 |
Number of reflections | 7556 | |
<I/σ(I)> | 11.3 | |
Completeness [%] | 98.8 | 98.4 |
Redundancy | 5 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 0.7 M sodium malonate (pH 7.0), and 3-5% isopropanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K |