3FZD
Mutation of Asn28 disrupts the enzymatic activity and dimerization of SARS 3CLpro
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X6A |
Synchrotron site | NSLS |
Beamline | X6A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-06-15 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 105.875, 44.823, 54.172 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.850 - 2.350 |
R-factor | 0.218 |
Rwork | 0.214 |
R-free | 0.27700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bx4 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.123 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.430 |
High resolution limit [Å] | 2.350 | 5.060 | 2.350 |
Rmerge | 0.073 | 0.039 | 0.578 |
Number of reflections | 11284 | ||
Completeness [%] | 99.9 | 99.8 | 99.6 |
Redundancy | 5.3 | 4.9 | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 1.0 M sodium malonate (pH 7.0), 5-6% isopropanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K |