8BYJ
The structures of Ace2 in complex with bicyclic peptide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-03-11 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 78.784, 75.958, 114.905 |
| Unit cell angles | 90.00, 102.15, 90.00 |
Refinement procedure
| Resolution | 77.020 - 2.070 |
| R-factor | 0.22806 |
| Rwork | 0.224 |
| R-free | 0.30363 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.390 |
| Data reduction software | DIALS |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 77.020 | 2.100 |
| High resolution limit [Å] | 2.070 | 2.070 |
| Rmerge | 0.078 | 2.713 |
| Rmeas | 0.085 | 3.223 |
| Rpim | 0.034 | 1.702 |
| Total number of observations | 426808 | 6400 |
| Number of reflections | 72604 | 1998 |
| <I/σ(I)> | 11.8 | 0.1 |
| Completeness [%] | 89.6 | |
| Redundancy | 5.9 | 3.2 |
| CC(1/2) | 0.999 | 0.349 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 292 | 0.2M (NH4)2H Cit, 20% w/v PEG 3350 |
