5RML
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z85956652
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 | 58.940, 70.101, 85.447 |
| Unit cell angles | 102.81, 95.84, 112.42 |
Refinement procedure
| Resolution | 81.520 - 2.430 |
| R-factor | 0.2112 |
| Rwork | 0.207 |
| R-free | 0.28850 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.611 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 81.470 | 81.470 | 2.520 |
| High resolution limit [Å] | 2.420 | 9.070 | 2.420 |
| Rmerge | 0.121 | 0.039 | 1.383 |
| Rmeas | 0.144 | 0.047 | 1.653 |
| Rpim | 0.077 | 0.026 | 0.890 |
| Total number of observations | 152029 | 3200 | 15382 |
| Number of reflections | 44396 | ||
| <I/σ(I)> | 6.3 | 25.7 | 0.8 |
| Completeness [%] | 97.2 | 98.7 | 95.4 |
| Redundancy | 3.4 | 3.7 | 3.4 |
| CC(1/2) | 0.969 | 0.906 | 0.335 |
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 |
