5RL9
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1703168683
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 | 59.119, 70.182, 85.413 |
| Unit cell angles | 102.61, 96.08, 112.48 |
Refinement procedure
| Resolution | 81.490 - 1.788 |
| R-factor | 0.1798 |
| Rwork | 0.177 |
| R-free | 0.23140 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.010 |
| 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 (20-MAY-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 81.440 | 81.440 | 1.820 |
| High resolution limit [Å] | 1.790 | 9.790 | 1.790 |
| Rmerge | 0.071 | 0.033 | 1.657 |
| Rmeas | 0.085 | 0.039 | 2.103 |
| Rpim | 0.046 | 0.021 | 1.267 |
| Total number of observations | 362674 | 2618 | 13833 |
| Number of reflections | 110365 | ||
| <I/σ(I)> | 7.1 | 32.6 | 0.5 |
| Completeness [%] | 96.3 | 98.6 | 90.2 |
| Redundancy | 3.3 | 3.8 | 2.7 |
| CC(1/2) | 0.997 | 0.996 | 0.246 |
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 |
