5SRI
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5278734565 - pyrimido-indole core only
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) | 0.88557 |
Spacegroup name | P 43 |
Unit cell lengths | 88.883, 88.883, 39.525 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.120 - 1.050 |
R-factor | 0.1413 |
Rwork | 0.141 |
R-free | 0.15750 |
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] | 36.120 | 36.120 | 1.120 |
High resolution limit [Å] | 1.050 | 3.150 | 1.050 |
Rmerge | 0.054 | 0.038 | 0.651 |
Rmeas | 0.059 | 0.042 | 0.712 |
Total number of observations | 897275 | ||
Number of reflections | 142392 | 5482 | 22613 |
<I/σ(I)> | 13.73 | 38.28 | 1.91 |
Completeness [%] | 99.6 | 98.9 | 98.4 |
Redundancy | 6.301 | 6.154 | 6.253 |
CC(1/2) | 0.999 | 0.998 | 0.859 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |