5RLU
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z744754722
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 | 59.209, 70.227, 86.037 |
| Unit cell angles | 103.13, 96.93, 111.98 |
Refinement procedure
| Resolution | 81.590 - 2.347 |
| R-factor | 0.1656 |
| Rwork | 0.160 |
| R-free | 0.27310 |
| 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] | 81.520 | 81.520 | 2.420 |
| High resolution limit [Å] | 2.350 | 9.380 | 2.350 |
| Rmerge | 0.120 | 0.043 | 1.796 |
| Rmeas | 0.144 | 0.051 | 2.184 |
| Rpim | 0.077 | 0.026 | 1.218 |
| Total number of observations | 168750 | 2885 | 13730 |
| Number of reflections | 49562 | ||
| <I/σ(I)> | 5.7 | 22.1 | 0.8 |
| Completeness [%] | 97.3 | 98.2 | 95.4 |
| Redundancy | 3.4 | 3.7 | 3.1 |
| CC(1/2) | 0.994 | 0.998 | 0.330 |
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 |
