5SAB
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z31504642
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91257 |
Spacegroup name | P 63 |
Unit cell lengths | 150.160, 150.160, 112.275 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 130.040 - 2.486 |
R-factor | 0.1879 |
Rwork | 0.186 |
R-free | 0.23070 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6x1b |
RMSD bond length | 0.008 |
RMSD bond angle | 1.020 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC |
Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 130.040 | 130.040 | 2.620 |
High resolution limit [Å] | 2.490 | 7.860 | 2.490 |
Rmerge | 0.541 | 0.093 | 4.942 |
Rmeas | 0.568 | 0.098 | 5.183 |
Rpim | 0.174 | 0.031 | 1.558 |
Total number of observations | 531008 | 16658 | 79342 |
Number of reflections | 50404 | ||
<I/σ(I)> | 4.1 | 18.3 | 0.5 |
Completeness [%] | 99.5 | 99.7 | 99.1 |
Redundancy | 10.5 | 10.1 | 10.9 |
CC(1/2) | 0.986 | 0.997 | 0.345 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 0.1 M Na3 Citrate pH 5,14% w/v PEG6000 |