5RL8
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z53825177
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 | 59.112, 70.206, 85.095 |
| Unit cell angles | 102.61, 95.93, 112.44 |
Refinement procedure
| Resolution | 81.240 - 2.210 |
| R-factor | 0.2125 |
| Rwork | 0.209 |
| R-free | 0.26950 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.543 |
| 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] | 81.210 | 81.210 | 2.270 |
| High resolution limit [Å] | 2.210 | 9.620 | 2.210 |
| Rmerge | 0.122 | 0.039 | 1.290 |
| Rmeas | 0.145 | 0.046 | 1.531 |
| Rpim | 0.077 | 0.024 | 0.812 |
| Total number of observations | 204401 | 2740 | 16032 |
| Number of reflections | 59129 | ||
| <I/σ(I)> | 5.7 | 25.6 | 0.8 |
| Completeness [%] | 97.5 | 98.9 | 96.2 |
| Redundancy | 3.5 | 3.8 | 3.5 |
| CC(1/2) | 0.994 | 0.996 | 0.354 |
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 |
