5RM5
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z373768900
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 | 59.094, 70.181, 85.187 |
| Unit cell angles | 103.00, 95.97, 112.29 |
Refinement procedure
| Resolution | 81.150 - 2.060 |
| R-factor | 0.2088 |
| Rwork | 0.206 |
| R-free | 0.26210 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6zsl |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.552 |
| 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] | 81.130 | 81.130 | 2.100 |
| High resolution limit [Å] | 2.060 | 10.090 | 2.060 |
| Rmerge | 0.091 | 0.035 | 1.761 |
| Rmeas | 0.110 | 0.043 | 2.086 |
| Rpim | 0.059 | 0.024 | 1.104 |
| Total number of observations | 248580 | 2366 | 15503 |
| Number of reflections | 72486 | ||
| <I/σ(I)> | 7.5 | 29.6 | 1.1 |
| Completeness [%] | 97.1 | 99.1 | 94.8 |
| Redundancy | 3.4 | 3.8 | 3.5 |
| CC(1/2) | 0.955 | 0.934 | 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 |
