7DRA
Crystal structure of MERS-CoV 3CL protease (C148A) in spacegroup P212121,pH 9.0
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-11-17 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97913 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 80.193, 94.485, 97.265 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.242 - 2.784 |
R-factor | 0.220899922785 |
Rwork | 0.219 |
R-free | 0.26152 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7dr8 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.994 |
Data reduction software | CrysalisPro |
Data scaling software | HKL-2000 |
Phasing software | HKL-3000 |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.760 | 2.930 |
High resolution limit [Å] | 2.780 | 2.780 |
Rpim | 0.048 | 0.321 |
Number of reflections | 18515 | 2739 |
<I/σ(I)> | 12.9 | |
Completeness [%] | 96.7 | |
Redundancy | 13.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 4% 2-propanol, 0.1M BIS-TRIS Propane pH9.0 20% PEG5000 |