9FMM
Structure of human ACE2 in complex with a fluorinated small molecule inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-05-02 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 99.300, 82.900, 105.500 |
| Unit cell angles | 90.00, 104.20, 90.00 |
Refinement procedure
| Resolution | 48.360 - 2.500 |
| R-factor | 0.2152 |
| Rwork | 0.213 |
| R-free | 0.26510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.923 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20_4459) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.360 | 2.560 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Number of reflections | 110900 | 8186 |
| <I/σ(I)> | 6.52 | |
| Completeness [%] | 98.2 | 97.8 |
| Redundancy | 3.58 | 3.62 |
| CC(1/2) | 0.978 | 0.235 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 0.1 M sodium citrate pH 5.5, 20% w/v PEG 3000 |
