5RL6
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z198195770
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 | 2020-07-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | P 1 |
| Unit cell lengths | 59.363, 70.300, 85.934 |
| Unit cell angles | 103.23, 96.43, 112.23 |
Refinement procedure
| Resolution | 81.590 - 1.921 |
| R-factor | 0.1818 |
| Rwork | 0.178 |
| R-free | 0.24950 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.010 |
| 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 (20-MAY-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 81.620 | 81.620 | 1.960 |
| High resolution limit [Å] | 1.920 | 10.350 | 1.920 |
| Rmerge | 0.067 | 0.029 | 1.399 |
| Rmeas | 0.080 | 0.034 | 1.717 |
| Rpim | 0.043 | 0.018 | 0.973 |
| Total number of observations | 306027 | 2271 | 13439 |
| Number of reflections | 90009 | ||
| <I/σ(I)> | 8.2 | 38.7 | 0.7 |
| Completeness [%] | 96.8 | 98.7 | 93.7 |
| Redundancy | 3.4 | 3.9 | 3 |
| CC(1/2) | 0.997 | 0.996 | 0.376 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 16 % Ethylene Glycol, 8 % PEG 8K, 0.05 M HEPES, 0.05 M MOPS, 0.03 M Sodium Nitrate, 0,03 M Sodium Phosphate, 0.03 M Ammonium Sulphate |
