5SA9
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z2697514548
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 | 150.147, 150.147, 112.402 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 130.030 - 1.920 |
| R-factor | 0.2003 |
| Rwork | 0.199 |
| R-free | 0.22310 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6x1b |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.020 |
| 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] | 130.030 | 130.030 | 1.950 |
| High resolution limit [Å] | 1.920 | 10.520 | 1.920 |
| Rmerge | 0.199 | 0.058 | 3.177 |
| Rmeas | 0.210 | 0.061 | 3.385 |
| Rpim | 0.067 | 0.019 | 1.164 |
| Total number of observations | 1062764 | 7669 | 45563 |
| Number of reflections | 109595 | ||
| <I/σ(I)> | 6.3 | 24.8 | 0.6 |
| Completeness [%] | 100.0 | 99.8 | 99 |
| Redundancy | 9.7 | 10.7 | 8.4 |
| CC(1/2) | 0.996 | 0.997 | 0.412 |
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 |
