5SA8
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z68299550
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, 111.857 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 130.040 - 2.298 |
| R-factor | 0.1925 |
| Rwork | 0.191 |
| R-free | 0.22240 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6x1b |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.040 |
| 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 | 2.420 |
| High resolution limit [Å] | 2.300 | 7.270 | 2.300 |
| Rmerge | 0.359 | 0.090 | 3.907 |
| Rmeas | 0.377 | 0.095 | 4.121 |
| Rpim | 0.117 | 0.031 | 1.304 |
| Total number of observations | 663756 | 20935 | 92465 |
| Number of reflections | 63851 | ||
| <I/σ(I)> | 5.8 | 23.7 | 0.6 |
| Completeness [%] | 100.0 | 100 | 99.9 |
| Redundancy | 10.4 | 10 | 9.9 |
| CC(1/2) | 0.992 | 0.995 | 0.372 |
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 |
