5RLS
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z59181945
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 | 59.176, 70.314, 85.289 |
| Unit cell angles | 102.47, 96.41, 112.58 |
Refinement procedure
| Resolution | 81.320 - 2.278 |
| R-factor | 0.1614 |
| Rwork | 0.156 |
| R-free | 0.25410 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.080 |
| 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] | 81.330 | 81.330 | 2.350 |
| High resolution limit [Å] | 2.280 | 9.390 | 2.280 |
| Rmerge | 0.129 | 0.048 | 1.713 |
| Rmeas | 0.154 | 0.057 | 2.047 |
| Rpim | 0.083 | 0.030 | 1.101 |
| Total number of observations | 180827 | 2935 | 15012 |
| Number of reflections | 53566 | ||
| <I/σ(I)> | 5.5 | 23.4 | 0.7 |
| Completeness [%] | 96.9 | 98.7 | 94.6 |
| Redundancy | 3.4 | 3.7 | 3.3 |
| CC(1/2) | 0.983 | 0.961 | 0.377 |
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 |
