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 |