5RM6
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z396380540
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 | 59.116, 70.245, 85.683 |
| Unit cell angles | 102.81, 96.39, 112.15 |
Refinement procedure
| Resolution | 81.580 - 2.128 |
| R-factor | 0.1668 |
| Rwork | 0.162 |
| R-free | 0.25110 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.3 (20-MAY-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 81.510 | 81.510 | 2.180 |
| High resolution limit [Å] | 2.130 | 9.980 | 2.130 |
| Rmerge | 0.091 | 0.030 | 1.619 |
| Rmeas | 0.108 | 0.035 | 1.906 |
| Rpim | 0.058 | 0.018 | 0.995 |
| Total number of observations | 228066 | 2489 | 15158 |
| Number of reflections | 66240 | ||
| <I/σ(I)> | 7.1 | 36.8 | 0.7 |
| Completeness [%] | 97.1 | 98.6 | 93.1 |
| Redundancy | 3.4 | 3.9 | 3.6 |
| CC(1/2) | 0.996 | 0.990 | 0.462 |
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 |
