5RVL
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000149580
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 | 2020-05-30 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.033 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 132.480, 29.900, 37.220 |
Unit cell angles | 90.00, 98.79, 90.00 |
Refinement procedure
Resolution | 36.780 - 1.360 |
R-factor | 0.1658 |
Rwork | 0.164 |
R-free | 0.19480 |
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] | 36.780 | 36.780 | 1.400 |
High resolution limit [Å] | 1.360 | 6.080 | 1.360 |
Rmerge | 0.067 | 0.019 | 1.596 |
Rmeas | 0.080 | 0.023 | 1.894 |
Total number of observations | 100569 | ||
Number of reflections | 30219 | 379 | 2147 |
<I/σ(I)> | 10.18 | 40.78 | 0.81 |
Completeness [%] | 96.4 | 98.2 | 94.9 |
Redundancy | 3.328 | 3.372 | 3.407 |
CC(1/2) | 0.999 | 0.999 | 0.352 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000 |