5RVB
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000014419577
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 | 2020-07-17 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.88557 |
Spacegroup name | P 43 |
Unit cell lengths | 88.817, 88.817, 39.548 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.720 - 1.000 |
R-factor | 0.1496 |
Rwork | 0.149 |
R-free | 0.16400 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | XDS (0.94) |
Data scaling software | XSCALE |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.720 | 39.720 | 1.060 |
High resolution limit [Å] | 1.000 | 3.000 | 1.000 |
Rmerge | 0.054 | 0.032 | 1.478 |
Rmeas | 0.058 | 0.035 | 1.627 |
Total number of observations | 1042736 | ||
Number of reflections | 164814 | 6415 | 25574 |
<I/σ(I)> | 12.33 | 44.87 | 0.83 |
Completeness [%] | 99.3 | 99.8 | 95.7 |
Redundancy | 6.327 | 6.242 | 5.68 |
CC(1/2) | 0.999 | 0.999 | 0.584 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |