5RVS
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000159004
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-05-28 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97946 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 132.440, 29.880, 37.260 |
Unit cell angles | 90.00, 98.71, 90.00 |
Refinement procedure
Resolution | 32.730 - 1.520 |
R-factor | 0.1699 |
Rwork | 0.167 |
R-free | 0.22260 |
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] | 32.730 | 32.730 | 1.560 |
High resolution limit [Å] | 1.520 | 6.800 | 1.520 |
Rmerge | 0.080 | 0.036 | 1.415 |
Rmeas | 0.096 | 0.043 | 1.710 |
Total number of observations | 72669 | ||
Number of reflections | 21944 | 282 | 1604 |
<I/σ(I)> | 8.66 | 27.9 | 0.89 |
Completeness [%] | 97.1 | 98.9 | 96.5 |
Redundancy | 3.312 | 3.234 | 3.147 |
CC(1/2) | 0.997 | 0.996 | 0.331 |
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 |