6YWK
Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-04-23 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.00003 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 39.227, 111.765, 196.369 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.090 - 2.200 |
R-factor | 0.1781 |
Rwork | 0.176 |
R-free | 0.21390 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wen |
RMSD bond length | 0.013 |
RMSD bond angle | 1.383 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.090 | 49.090 | 2.280 |
High resolution limit [Å] | 2.200 | 8.520 | 2.200 |
Rmerge | 0.138 | 0.037 | 0.925 |
Rmeas | 0.155 | 0.040 | 1.064 |
Rpim | 0.052 | 0.014 | 0.374 |
Number of reflections | 45087 | 913 | 4348 |
<I/σ(I)> | 10.7 | 2 | |
Completeness [%] | 100.0 | 99.5 | 99.9 |
Redundancy | 8.5 | 7.6 | 7.9 |
CC(1/2) | 0.998 | 0.999 | 0.762 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293.15 | 33% BMW PgSmear, 0.1M MgCl2 and 0.1M HEPES 7.0 |