5RFZ
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102274
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 | 2020-03-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 111.565, 52.545, 44.523 |
| Unit cell angles | 90.00, 102.78, 90.00 |
Refinement procedure
| Resolution | 54.400 - 1.680 |
| R-factor | 0.183 |
| Rwork | 0.181 |
| R-free | 0.22650 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.494 |
| 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] | 54.420 | 54.420 | 1.710 |
| High resolution limit [Å] | 1.680 | 9.050 | 1.680 |
| Rmerge | 0.146 | 0.049 | 1.245 |
| Rmeas | 0.172 | 0.057 | 1.512 |
| Rpim | 0.089 | 0.028 | 0.844 |
| Total number of observations | 100362 | 777 | 4343 |
| Number of reflections | 28694 | ||
| <I/σ(I)> | 4.9 | 19.9 | 0.8 |
| Completeness [%] | 99.7 | 99.7 | 98.4 |
| Redundancy | 3.5 | 3.8 | 3 |
| CC(1/2) | 0.993 | 0.997 | 0.360 |
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 |
