5RTD
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000157108
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-1 |
Synchrotron site | SSRL |
Beamline | BL12-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-13 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.88557 |
Spacegroup name | P 43 |
Unit cell lengths | 88.730, 88.730, 39.559 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.370 - 1.040 |
R-factor | 0.1595 |
Rwork | 0.159 |
R-free | 0.17810 |
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] | 44.370 | 44.370 | 1.110 |
High resolution limit [Å] | 1.040 | 3.120 | 1.040 |
Rmerge | 0.077 | 0.053 | 1.968 |
Rmeas | 0.084 | 0.057 | 2.142 |
Total number of observations | 952900 | ||
Number of reflections | 145286 | 5654 | 23069 |
<I/σ(I)> | 8.28 | 30.54 | 0.65 |
Completeness [%] | 99.4 | 99.8 | 98.1 |
Redundancy | 6.559 | 6.852 | 6.419 |
CC(1/2) | 0.998 | 0.997 | 0.662 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |