5SPI
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4574659604 - (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 | 88.727, 88.727, 39.521 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.100 - 1.050 |
R-factor | 0.1292 |
Rwork | 0.128 |
R-free | 0.14510 |
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] | 36.100 | 36.100 | 1.120 |
High resolution limit [Å] | 1.050 | 3.150 | 1.050 |
Rmerge | 0.035 | 0.023 | 0.343 |
Rmeas | 0.038 | 0.025 | 0.374 |
Total number of observations | 919927 | ||
Number of reflections | 142682 | 5531 | 22847 |
<I/σ(I)> | 22.33 | 63.11 | 4.01 |
Completeness [%] | 99.9 | 99.8 | 99.4 |
Redundancy | 6.447 | 6.326 | 6.277 |
CC(1/2) | 1.000 | 0.999 | 0.967 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |