8TV7
SARS-CoV-2 Mac1 in complex with MDOLL-0229
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-2 |
Synchrotron site | ESRF |
Beamline | MASSIF-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-02-12 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9655 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 38.330, 55.010, 71.880 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.720 - 1.500 |
R-factor | 0.16834 |
Rwork | 0.167 |
R-free | 0.18670 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.393 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.720 | 1.530 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.112 | 0.930 |
Number of reflections | 25009 | 1245 |
<I/σ(I)> | 9.8 | |
Completeness [%] | 99.9 | |
Redundancy | 5.28 | |
CC(1/2) | 0.997 | 0.640 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9.5 | 298 | 0.1 M CHES pH 9.5, 32% PEG (v/v) 3000 |