5RM7
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z69118333
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 | 59.151, 70.168, 85.300 |
| Unit cell angles | 102.36, 96.32, 112.51 |
Refinement procedure
| Resolution | 81.420 - 1.840 |
| R-factor | 0.224 |
| Rwork | 0.222 |
| R-free | 0.26860 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.487 |
| 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] | 81.370 | 81.370 | 1.870 |
| High resolution limit [Å] | 1.840 | 10.070 | 1.840 |
| Rmerge | 0.081 | 0.033 | 1.568 |
| Rmeas | 0.097 | 0.038 | 1.966 |
| Rpim | 0.052 | 0.020 | 1.158 |
| Total number of observations | 336141 | 2448 | 13562 |
| Number of reflections | 101168 | ||
| <I/σ(I)> | 6.8 | 32.6 | 0.5 |
| Completeness [%] | 96.2 | 98.4 | 93.1 |
| Redundancy | 3.3 | 3.9 | 2.8 |
| CC(1/2) | 0.995 | 0.977 | 0.322 |
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 |
