5SAG
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with EN300-1605072
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 | 2020-09-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9127 |
| Spacegroup name | P 63 |
| Unit cell lengths | 150.310, 150.310, 111.840 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 130.170 - 1.881 |
| R-factor | 0.2054 |
| Rwork | 0.204 |
| R-free | 0.23000 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6x1b |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.030 |
| 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] | 130.180 | 130.180 | 1.910 |
| High resolution limit [Å] | 1.880 | 10.300 | 1.880 |
| Rmerge | 0.143 | 0.046 | 2.797 |
| Rmeas | 0.151 | 0.049 | 2.982 |
| Rpim | 0.048 | 0.017 | 1.029 |
| Total number of observations | 1137086 | 8059 | 47981 |
| Number of reflections | 116281 | ||
| <I/σ(I)> | 7.8 | 35.7 | 0.7 |
| Completeness [%] | 100.0 | 99.9 | 99.2 |
| Redundancy | 9.8 | 10.7 | 8.4 |
| CC(1/2) | 0.995 | 0.988 | 0.434 |
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 |
