5RME
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z26333434
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 | 59.049, 70.052, 85.190 |
| Unit cell angles | 102.84, 95.92, 112.44 |
Refinement procedure
| Resolution | 81.230 - 2.230 |
| R-factor | 0.2155 |
| Rwork | 0.212 |
| R-free | 0.28440 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.669 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 81.130 | 81.130 | 2.300 |
| High resolution limit [Å] | 2.230 | 9.190 | 2.230 |
| Rmerge | 0.124 | 0.035 | 1.662 |
| Rmeas | 0.149 | 0.041 | 1.988 |
| Rpim | 0.080 | 0.022 | 1.073 |
| Total number of observations | 189431 | 3048 | 16127 |
| Number of reflections | 56482 | ||
| <I/σ(I)> | 6.3 | 21.7 | 1 |
| Completeness [%] | 96.2 | 98.7 | 93.8 |
| Redundancy | 3.4 | 3.7 | 3.3 |
| CC(1/2) | 0.979 | 0.995 | 0.415 |
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 |
