7BF6
Crystal structure of SARS-CoV-2 macrodomain in complex with remdesivir metabolite GS-441524
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 | 2020-08-29 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.00003 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 157.238, 30.476, 111.685 |
Unit cell angles | 90.00, 119.87, 90.00 |
Refinement procedure
Resolution | 48.430 - 2.150 |
R-factor | 0.1825 |
Rwork | 0.180 |
R-free | 0.22580 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6ywk |
RMSD bond length | 0.012 |
RMSD bond angle | 1.372 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.430 | 48.430 | 2.230 |
High resolution limit [Å] | 2.150 | 8.330 | 2.150 |
Rmerge | 0.090 | 0.031 | 0.755 |
Rmeas | 0.110 | 0.035 | 0.912 |
Rpim | 0.047 | 0.015 | 0.393 |
Number of reflections | 25440 | 497 | 2459 |
<I/σ(I)> | 10.7 | 1.9 | |
Completeness [%] | 99.1 | 98.9 | 99.2 |
Redundancy | 5.3 | 4.9 | 5.2 |
CC(1/2) | 0.998 | 0.999 | 0.677 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 293.15 | 30% PEG 4000, 0.2 M sodium acetate, 0.1 M tris, pH 8.3 |