5RLL
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z425387594
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 | 2020-07-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | P 1 |
| Unit cell lengths | 59.279, 70.220, 85.490 |
| Unit cell angles | 102.36, 96.23, 112.60 |
Refinement procedure
| Resolution | 81.620 - 2.080 |
| R-factor | 0.218 |
| Rwork | 0.215 |
| R-free | 0.26730 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.533 |
| 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] | 81.680 | 81.680 | 2.130 |
| High resolution limit [Å] | 2.080 | 9.970 | 2.080 |
| Rmerge | 0.105 | 0.035 | 2.102 |
| Rmeas | 0.124 | 0.042 | 2.478 |
| Rpim | 0.066 | 0.022 | 1.298 |
| Total number of observations | 242183 | 2490 | 15527 |
| Number of reflections | 70669 | ||
| <I/σ(I)> | 5.9 | 27.5 | 0.6 |
| Completeness [%] | 96.7 | 98.6 | 90.8 |
| Redundancy | 3.4 | 3.9 | 3.6 |
| CC(1/2) | 0.993 | 0.982 | 0.319 |
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 |
