5RM3
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1745658474
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 | 59.130, 70.161, 85.280 |
| Unit cell angles | 102.81, 96.13, 112.39 |
Refinement procedure
| Resolution | 81.270 - 2.090 |
| R-factor | 0.2191 |
| Rwork | 0.216 |
| R-free | 0.27400 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.609 |
| 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] | 81.250 | 81.250 | 2.130 |
| High resolution limit [Å] | 2.090 | 10.010 | 2.090 |
| Rmerge | 0.096 | 0.034 | 1.692 |
| Rmeas | 0.114 | 0.041 | 1.994 |
| Rpim | 0.061 | 0.022 | 1.043 |
| Total number of observations | 239542 | 2480 | 15685 |
| Number of reflections | 69661 | ||
| <I/σ(I)> | 6.6 | 34.3 | 0.6 |
| Completeness [%] | 97.1 | 98.9 | 94.4 |
| Redundancy | 3.4 | 3.9 | 3.6 |
| CC(1/2) | 0.986 | 0.960 | 0.367 |
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 |
