5RLF
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z235341991
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 | 2020-07-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | P 1 |
| Unit cell lengths | 59.270, 70.425, 86.158 |
| Unit cell angles | 102.99, 96.42, 112.18 |
Refinement procedure
| Resolution | 81.930 - 2.235 |
| R-factor | 0.1655 |
| Rwork | 0.161 |
| R-free | 0.25390 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.010 |
| 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 (20-MAY-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 81.940 | 81.940 | 2.300 |
| High resolution limit [Å] | 2.240 | 9.740 | 2.240 |
| Rmerge | 0.078 | 0.037 | 0.941 |
| Rmeas | 0.093 | 0.044 | 1.122 |
| Rpim | 0.050 | 0.022 | 0.602 |
| Total number of observations | 196005 | 2727 | 14928 |
| Number of reflections | 57636 | ||
| <I/σ(I)> | 8.1 | 32.5 | 1.2 |
| Completeness [%] | 96.8 | 98.5 | 93.6 |
| Redundancy | 3.4 | 3.8 | 3.4 |
| CC(1/2) | 0.997 | 0.997 | 0.637 |
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 |
