5SA6
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z2856434783
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 | 150.629, 150.629, 110.583 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 130.450 - 2.517 |
| R-factor | 0.1982 |
| Rwork | 0.197 |
| 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] | 130.440 | 130.440 | 2.600 |
| High resolution limit [Å] | 2.520 | 10.070 | 2.520 |
| Rmerge | 0.265 | 0.082 | 2.509 |
| Rmeas | 0.280 | 0.090 | 2.641 |
| Rpim | 0.089 | 0.032 | 0.823 |
| Total number of observations | 479132 | 8480 | 44877 |
| Number of reflections | 48311 | ||
| <I/σ(I)> | 5.7 | 19.6 | 0.8 |
| Completeness [%] | 99.9 | 100 | 98.6 |
| Redundancy | 9.9 | 10.6 | 10.3 |
| CC(1/2) | 0.822 | 0.715 | 0.431 |
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 |
