5SAD
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z425449682
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) | 0.91258 |
Spacegroup name | P 63 |
Unit cell lengths | 150.214, 150.214, 111.567 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 130.090 - 1.961 |
R-factor | 0.1983 |
Rwork | 0.197 |
R-free | 0.22270 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6x1b |
RMSD bond length | 0.008 |
RMSD bond angle | 1.050 |
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] | 130.080 | 130.080 | 1.990 |
High resolution limit [Å] | 1.960 | 10.740 | 1.960 |
Rmerge | 0.180 | 0.032 | 2.941 |
Rmeas | 0.190 | 0.033 | 3.123 |
Rpim | 0.060 | 0.010 | 1.047 |
Total number of observations | 1007687 | 7103 | 44337 |
Number of reflections | 102340 | ||
<I/σ(I)> | 7 | 32.5 | 0.6 |
Completeness [%] | 99.9 | 100 | 98.6 |
Redundancy | 9.8 | 10.7 | 8.8 |
CC(1/2) | 0.998 | 0.999 | 0.381 |
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 |