5SQT
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000833624464 - (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 | 2021-10-15 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.8856 |
Spacegroup name | P 43 |
Unit cell lengths | 88.803, 88.803, 39.608 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.710 - 1.050 |
R-factor | 0.1396 |
Rwork | 0.139 |
R-free | 0.15680 |
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] | 39.710 | 39.710 | 1.120 |
High resolution limit [Å] | 1.050 | 3.150 | 1.050 |
Rmerge | 0.066 | 0.045 | 0.584 |
Rmeas | 0.072 | 0.049 | 0.638 |
Total number of observations | 910144 | ||
Number of reflections | 143003 | 5546 | 22769 |
<I/σ(I)> | 10.97 | 30.28 | 1.81 |
Completeness [%] | 99.8 | 99.9 | 98.8 |
Redundancy | 6.365 | 6.19 | 6.243 |
CC(1/2) | 0.999 | 0.998 | 0.913 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |