5RFB
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1271660837
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 | 2020-03-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.489, 52.630, 44.593 |
| Unit cell angles | 90.00, 102.98, 90.00 |
Refinement procedure
| Resolution | 54.810 - 1.480 |
| R-factor | 0.1853 |
| Rwork | 0.183 |
| R-free | 0.22350 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.561 |
| 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] | 54.860 | 54.860 | 1.510 |
| High resolution limit [Å] | 1.480 | 7.970 | 1.480 |
| Rmerge | 0.077 | 0.023 | 1.243 |
| Rmeas | 0.092 | 0.027 | 1.561 |
| Rpim | 0.049 | 0.014 | 0.932 |
| Total number of observations | 130506 | 1082 | 4298 |
| Number of reflections | 41573 | ||
| <I/σ(I)> | 6.6 | 31.1 | 0.5 |
| Completeness [%] | 97.9 | 99.8 | 91.6 |
| Redundancy | 3.1 | 3.6 | 2.2 |
| CC(1/2) | 0.998 | 0.999 | 0.342 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 15% PEG 4K, 5% DMSO, 0.1M MES |
