7WKU
Structure of PDCoV Mpro in complex with an inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-03-10 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97923 |
Spacegroup name | P 61 |
Unit cell lengths | 122.292, 122.292, 289.754 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.740 - 2.600 |
R-factor | 0.1929 |
Rwork | 0.191 |
R-free | 0.24100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5gwz |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.640 |
High resolution limit [Å] | 2.600 | 7.050 | 2.600 |
Rmerge | 0.172 | 0.058 | |
Rmeas | 0.176 | 0.059 | |
Rpim | 0.049 | 0.013 | 0.538 |
Total number of observations | 1541176 | ||
Number of reflections | 75173 | 3831 | 3733 |
<I/σ(I)> | 2.6 | ||
Completeness [%] | 99.6 | 99.7 | 99.3 |
Redundancy | 20.5 | 19.9 | 20.3 |
CC(1/2) | 0.999 | 0.706 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 291 | 0.1M sodium citrate (pH 5.1), 4% (w/v) polyethylene glycol 6000 |