5SPC
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894387 - (R,R) and (S,S) isomers
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-09-29 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.88557 |
Spacegroup name | P 43 |
Unit cell lengths | 88.872, 88.872, 39.565 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.440 - 1.050 |
R-factor | 0.1355 |
Rwork | 0.135 |
R-free | 0.15330 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | XDS (Jan 10, 2022) |
Data scaling software | XSCALE |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.440 | 44.440 | 1.120 |
High resolution limit [Å] | 1.050 | 3.150 | 1.050 |
Rmerge | 0.053 | 0.037 | 0.474 |
Rmeas | 0.058 | 0.041 | 0.517 |
Total number of observations | 920626 | ||
Number of reflections | 142780 | 5543 | 22689 |
<I/σ(I)> | 14.57 | 39.46 | 2.73 |
Completeness [%] | 99.7 | 99.9 | 98.5 |
Redundancy | 6.448 | 6.278 | 6.324 |
CC(1/2) | 0.999 | 0.999 | 0.951 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |