5SA7
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z1673618163
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 | 150.201, 150.201, 111.033 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 130.080 - 2.222 |
| R-factor | 0.2005 |
| Rwork | 0.199 |
| R-free | 0.22460 |
| 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] | 130.120 | 130.120 | 2.270 |
| High resolution limit [Å] | 2.220 | 10.390 | 2.220 |
| Rmerge | 0.283 | 0.056 | 5.037 |
| Rmeas | 0.298 | 0.060 | 5.304 |
| Rpim | 0.094 | 0.020 | 1.656 |
| Total number of observations | 697944 | 7808 | 41380 |
| Number of reflections | 70151 | ||
| <I/σ(I)> | 5.7 | 24.9 | 0.6 |
| Completeness [%] | 99.1 | 100 | 86.4 |
| Redundancy | 9.9 | 10.7 | 10 |
| CC(1/2) | 0.989 | 0.983 | 0.311 |
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 |
