5RL7
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z364321922
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 | 59.145, 70.281, 85.587 |
| Unit cell angles | 102.73, 96.54, 112.33 |
Refinement procedure
| Resolution | 81.450 - 1.890 |
| R-factor | 0.229 |
| Rwork | 0.227 |
| R-free | 0.26900 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.498 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 81.420 | 81.420 | 1.920 |
| High resolution limit [Å] | 1.890 | 10.340 | 1.890 |
| Rmerge | 0.065 | 0.028 | 1.441 |
| Rmeas | 0.078 | 0.034 | 1.779 |
| Rpim | 0.042 | 0.018 | 1.019 |
| Total number of observations | 315726 | 2244 | 13044 |
| Number of reflections | 93877 | ||
| <I/σ(I)> | 8.6 | 42.1 | 0.7 |
| Completeness [%] | 96.5 | 99 | 92.8 |
| Redundancy | 3.4 | 3.8 | 2.9 |
| CC(1/2) | 0.994 | 0.969 | 0.345 |
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 |
