5S72
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with BBL029427
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 | 2020-10-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91266 |
| Spacegroup name | P 63 |
| Unit cell lengths | 149.922, 149.922, 113.495 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 129.840 - 2.512 |
| R-factor | 0.2144 |
| Rwork | 0.211 |
| R-free | 0.27670 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6x1b |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.060 |
| 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] | 129.850 | 129.850 | 2.590 |
| High resolution limit [Å] | 2.510 | 10.050 | 2.510 |
| Rmerge | 0.387 | 0.106 | 1.995 |
| Rmeas | 0.408 | 0.112 | 2.099 |
| Rpim | 0.128 | 0.035 | 0.650 |
| Total number of observations | 498397 | 8757 | 45147 |
| Number of reflections | 49227 | ||
| <I/σ(I)> | 4.5 | 12 | 1 |
| Completeness [%] | 99.6 | 100 | 95.5 |
| Redundancy | 10.1 | 10.8 | 10.4 |
| CC(1/2) | 0.980 | 0.998 | 0.395 |
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 |
