5SRP
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5340019182 - (R) isomer
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 | 2021-11-11 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.88572 |
Spacegroup name | P 43 |
Unit cell lengths | 88.757, 88.757, 39.644 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.690 - 1.050 |
R-factor | 0.1326 |
Rwork | 0.132 |
R-free | 0.15040 |
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] | 39.690 | 39.690 | 1.120 |
High resolution limit [Å] | 1.050 | 3.150 | 1.050 |
Rmerge | 0.039 | 0.024 | 0.483 |
Rmeas | 0.042 | 0.026 | 0.526 |
Total number of observations | 927352 | ||
Number of reflections | 142951 | 5540 | 22731 |
<I/σ(I)> | 19.97 | 63.17 | 3.18 |
Completeness [%] | 99.7 | 99.7 | 98.5 |
Redundancy | 6.487 | 6.293 | 6.32 |
CC(1/2) | 1.000 | 0.999 | 0.943 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |