5RLE
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1429867185
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 | 59.107, 70.049, 85.840 |
| Unit cell angles | 103.00, 96.26, 112.24 |
Refinement procedure
| Resolution | 81.680 - 2.268 |
| R-factor | 0.1572 |
| Rwork | 0.151 |
| R-free | 0.26160 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.090 |
| 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] | 81.600 | 81.600 | 2.330 |
| High resolution limit [Å] | 2.270 | 9.620 | 2.270 |
| Rmerge | 0.085 | 0.026 | 1.598 |
| Rmeas | 0.101 | 0.030 | 1.903 |
| Rpim | 0.054 | 0.016 | 1.017 |
| Total number of observations | 181844 | 2771 | 14370 |
| Number of reflections | 54116 | ||
| <I/σ(I)> | 7 | 35.3 | 0.5 |
| Completeness [%] | 96.3 | 98.6 | 94.1 |
| Redundancy | 3.4 | 3.8 | 3.3 |
| CC(1/2) | 0.997 | 0.999 | 0.464 |
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 |
