9BRW
SARS-CoV-2 Papain-like Protease (PLpro) with Fragment 7
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-08-25 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.978 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 98.825, 119.858, 125.390 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.680 - 2.500 |
R-factor | 0.1924 |
Rwork | 0.190 |
R-free | 0.23673 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.738 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.000 | 40.000 | 2.540 |
High resolution limit [Å] | 2.500 | 6.780 | 2.500 |
Rmerge | 0.166 | 0.049 | 0.550 |
Rmeas | 0.177 | 0.052 | 0.594 |
Rpim | 0.060 | 0.016 | 0.221 |
Total number of observations | 426721 | ||
Number of reflections | 52230 | 2831 | 2584 |
<I/σ(I)> | 4.5 | ||
Completeness [%] | 99.9 | 99.9 | 99.9 |
Redundancy | 8.2 | 9 | 6.8 |
CC(1/2) | 0.988 | 0.999 | 0.663 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.2M magnesium formate, 15-25% PEG3350 |