5SAI
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z1424343998
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 | 2020-10-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91266 |
| Spacegroup name | P 63 |
| Unit cell lengths | 149.947, 149.947, 112.860 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 129.860 - 2.022 |
| R-factor | 0.1965 |
| Rwork | 0.195 |
| R-free | 0.22200 |
| 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] | 129.850 | 129.850 | 2.060 |
| High resolution limit [Å] | 2.020 | 11.070 | 2.020 |
| Rmerge | 0.272 | 0.044 | 3.334 |
| Rmeas | 0.287 | 0.047 | 3.511 |
| Rpim | 0.090 | 0.016 | 1.093 |
| Total number of observations | 949707 | 6506 | 46522 |
| Number of reflections | 94026 | ||
| <I/σ(I)> | 6 | 28.9 | 0.8 |
| Completeness [%] | 99.9 | 100 | 97.8 |
| Redundancy | 10.1 | 10.6 | 10.2 |
| CC(1/2) | 0.996 | 0.999 | 0.407 |
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 |
