5SAA
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z319891284
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 | 150.176, 150.176, 111.141 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 130.060 - 2.239 |
| R-factor | 0.1937 |
| Rwork | 0.192 |
| R-free | 0.22650 |
| 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] | 130.050 | 130.050 | 2.290 |
| High resolution limit [Å] | 2.240 | 10.260 | 2.240 |
| Rmerge | 0.228 | 0.040 | 2.153 |
| Rmeas | 0.241 | 0.043 | 2.278 |
| Rpim | 0.078 | 0.013 | 0.739 |
| Total number of observations | 648017 | 8076 | 45007 |
| Number of reflections | 68556 | ||
| <I/σ(I)> | 4.9 | 16.4 | 0.7 |
| Completeness [%] | 100.0 | 100 | 99.9 |
| Redundancy | 9.5 | 10.6 | 9.4 |
| CC(1/2) | 0.995 | 0.999 | 0.621 |
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 |
