5SAB
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z31504642
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 | 150.160, 150.160, 112.275 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 130.040 - 2.486 |
| R-factor | 0.1879 |
| Rwork | 0.186 |
| R-free | 0.23070 |
| 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] | 130.040 | 130.040 | 2.620 |
| High resolution limit [Å] | 2.490 | 7.860 | 2.490 |
| Rmerge | 0.541 | 0.093 | 4.942 |
| Rmeas | 0.568 | 0.098 | 5.183 |
| Rpim | 0.174 | 0.031 | 1.558 |
| Total number of observations | 531008 | 16658 | 79342 |
| Number of reflections | 50404 | ||
| <I/σ(I)> | 4.1 | 18.3 | 0.5 |
| Completeness [%] | 99.5 | 99.7 | 99.1 |
| Redundancy | 10.5 | 10.1 | 10.9 |
| CC(1/2) | 0.986 | 0.997 | 0.345 |
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 |
