5RMM
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with POB0066
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) | 0.91259 |
| Spacegroup name | P 1 |
| Unit cell lengths | 59.009, 70.028, 85.753 |
| Unit cell angles | 103.16, 96.14, 112.25 |
Refinement procedure
| Resolution | 81.560 - 2.200 |
| R-factor | 0.2158 |
| Rwork | 0.212 |
| R-free | 0.28050 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.465 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 81.540 | 81.540 | 2.260 |
| High resolution limit [Å] | 2.200 | 9.580 | 2.200 |
| Rmerge | 0.121 | 0.035 | 1.536 |
| Rmeas | 0.145 | 0.042 | 1.847 |
| Rpim | 0.079 | 0.022 | 1.007 |
| Total number of observations | 203674 | 2700 | 15485 |
| Number of reflections | 59851 | ||
| <I/σ(I)> | 6.7 | 27 | 1.1 |
| Completeness [%] | 97.3 | 98.8 | 95.3 |
| Redundancy | 3.4 | 3.7 | 3.4 |
| CC(1/2) | 0.981 | 0.994 | 0.431 |
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 |
