5RM2
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1741964527
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 | 58.992, 70.150, 85.128 |
| Unit cell angles | 102.34, 96.21, 112.56 |
Refinement procedure
| Resolution | 81.290 - 1.820 |
| R-factor | 0.2327 |
| Rwork | 0.231 |
| R-free | 0.27290 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.540 |
| 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] | 81.190 | 81.190 | 1.850 |
| High resolution limit [Å] | 1.820 | 9.950 | 1.820 |
| Rmerge | 0.072 | 0.029 | 1.626 |
| Rmeas | 0.086 | 0.034 | 2.049 |
| Rpim | 0.047 | 0.018 | 1.218 |
| Total number of observations | 339509 | 2478 | 13360 |
| Number of reflections | 103427 | ||
| <I/σ(I)> | 7.2 | 33.5 | 0.5 |
| Completeness [%] | 95.5 | 98.3 | 90.4 |
| Redundancy | 3.3 | 3.9 | 2.7 |
| CC(1/2) | 0.998 | 0.996 | 0.292 |
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 |
