7TX4
Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P21 crystal form)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 293 |
Detector technology | PIXEL |
Collection date | 2021-04-20 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.54 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 37.681, 33.817, 61.697 |
Unit cell angles | 90.00, 98.30, 90.00 |
Refinement procedure
Resolution | 12.750 - 2.350 |
Rwork | 0.177 |
R-free | 0.25950 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.202 |
Data reduction software | Mantid |
Data scaling software | LAUENORM |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.20_4459) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 61.050 | 2.430 | 1.970 |
High resolution limit [Å] | 1.900 | 2.350 | 1.900 |
Rmerge | 0.097 | 0.364 | 0.452 |
Rpim | 0.045 | ||
Number of reflections | 11968 | 546 | 1174 |
<I/σ(I)> | 15.2 | 5.3 | 3.2 |
Completeness [%] | 96.6 | 86.4 | 94.5 |
Redundancy | 5.9 | 4.2 | 6.1 |
CC(1/2) | 0.989 | 0.556 | 0.823 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 289 | 100 mM MES pH 6.5, 28% PEG 4000 |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 289 | 100 mM MES pH 6.5, 28% PEG 4000 |