5S6Z
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with PB2255187532
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 | 2020-09-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9127 |
| Spacegroup name | P 63 |
| Unit cell lengths | 150.190, 150.190, 113.110 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 75.090 - 2.280 |
| R-factor | 0.1925 |
| Rwork | 0.191 |
| R-free | 0.22230 |
| 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] | 75.100 | 75.100 | 2.340 |
| High resolution limit [Å] | 2.280 | 10.200 | 2.280 |
| Rmerge | 0.451 | 0.091 | 3.718 |
| Rmeas | 0.475 | 0.096 | 3.914 |
| Rpim | 0.147 | 0.030 | 1.219 |
| Total number of observations | 687481 | 8412 | 49938 |
| Number of reflections | 66106 | ||
| <I/σ(I)> | 5 | 18.3 | 0.6 |
| Completeness [%] | 100.0 | 99.6 | 100 |
| Redundancy | 10.4 | 10.8 | 10.3 |
| CC(1/2) | 0.986 | 0.998 | 0.337 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.1 M Na3 Citrate pH 5,14% w/v PEG6000 |
