5S71
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with FUZS-5
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 | 2020-09-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91266 |
| Spacegroup name | P 63 |
| Unit cell lengths | 150.099, 150.099, 112.256 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 129.990 - 1.941 |
| R-factor | 0.1855 |
| Rwork | 0.184 |
| R-free | 0.21470 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6x1b |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.060 |
| 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] | 129.990 | 129.990 | 1.970 |
| High resolution limit [Å] | 1.940 | 10.630 | 1.940 |
| Rmerge | 0.214 | 0.059 | 3.158 |
| Rmeas | 0.226 | 0.063 | 3.351 |
| Rpim | 0.071 | 0.020 | 1.115 |
| Total number of observations | 1063237 | 7375 | 46936 |
| Number of reflections | 105968 | ||
| <I/σ(I)> | 6.4 | 29.3 | 0.7 |
| Completeness [%] | 100.0 | 100 | 99.6 |
| Redundancy | 10 | 10.7 | 9 |
| CC(1/2) | 0.992 | 0.992 | 0.337 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.1 M Na3 Citrate pH 5,14% w/v PEG6000 |
