5RLR
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z822382694
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 | 2020-07-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | P 1 |
| Unit cell lengths | 59.250, 70.242, 85.595 |
| Unit cell angles | 102.48, 96.28, 112.50 |
Refinement procedure
| Resolution | 81.660 - 2.320 |
| R-factor | 0.2126 |
| Rwork | 0.209 |
| R-free | 0.28260 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.547 |
| 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] | 81.500 | 81.500 | 2.390 |
| High resolution limit [Å] | 2.320 | 9.270 | 2.320 |
| Rmerge | 0.121 | 0.059 | 1.139 |
| Rmeas | 0.146 | 0.070 | 1.419 |
| Rpim | 0.080 | 0.037 | 0.826 |
| Total number of observations | 169663 | 3019 | 13530 |
| Number of reflections | 50873 | ||
| <I/σ(I)> | 7.3 | 19.9 | 1.7 |
| Completeness [%] | 96.4 | 98.6 | 90.9 |
| Redundancy | 3.3 | 3.7 | 3 |
| CC(1/2) | 0.973 | 0.995 | 0.229 |
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 |
