5RMD
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z57614330
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 | 2020-07-31 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | P 1 |
| Unit cell lengths | 59.479, 70.417, 85.584 |
| Unit cell angles | 102.71, 95.94, 112.61 |
Refinement procedure
| Resolution | 81.650 - 1.920 |
| R-factor | 0.2196 |
| Rwork | 0.217 |
| R-free | 0.26050 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.550 |
| 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] | 81.640 | 81.640 | 1.960 |
| High resolution limit [Å] | 1.920 | 10.360 | 1.920 |
| Rmerge | 0.075 | 0.027 | 1.365 |
| Rmeas | 0.090 | 0.032 | 1.675 |
| Rpim | 0.048 | 0.017 | 0.951 |
| Total number of observations | 298977 | 2300 | 12578 |
| Number of reflections | 89117 | ||
| <I/σ(I)> | 7.4 | 33.4 | 0.6 |
| Completeness [%] | 95.8 | 99.2 | 89.2 |
| Redundancy | 3.4 | 3.9 | 3 |
| CC(1/2) | 0.997 | 0.994 | 0.474 |
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 |
