7APH
Structure of SARS-CoV-2 Main Protease bound to Tofogliflozin.
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 179 |
| Detector technology | PIXEL |
| Collection date | 2020-04-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.03320 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.980, 53.320, 44.630 |
| Unit cell angles | 90.00, 103.07, 90.00 |
Refinement procedure
| Resolution | 48.060 - 1.650 |
| R-factor | 0.2345 |
| Rwork | 0.234 |
| R-free | 0.26630 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6ynq |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | FFT |
| Refinement software | MAIN |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.740 |
| High resolution limit [Å] | 1.300 | 1.590 |
| Number of reflections | 61546 | 7180 |
| <I/σ(I)> | 5.36 | |
| Completeness [%] | 96.0 | 95 |
| Redundancy | 3.6 | 3.7 |
| CC(1/2) | 0.990 | 0.900 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 7.5 | 282 | 25% PEG 1500, 0.1M MIB, 5% DMSO |
