8B9P

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	2022-02-16
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	73.885, 76.757, 115.049
Unit cell angles	90.00, 99.93, 90.00

Refinement procedure

Resolution	66.690 - 2.110
R-factor	0.22819
Rwork	0.225
R-free	0.29511
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r42
RMSD bond length	0.008
RMSD bond angle	1.583
Data reduction software	DIALS
Data scaling software	xia2 (3.3.3)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.690	2.150
High resolution limit [Å]	2.110	2.110
Rmerge	0.136	3.797
Rmeas	0.142	4.056
Rpim	0.039	1.379
Total number of observations	930470	25810
Number of reflections	72474	3116
<I/σ(I)>	9.2	0.3
Completeness [%]	99.0
Redundancy	12.8	8.3
CC(1/2)	0.998	0.282

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	0.02 M CaCl2, 0.1 M Na Acet, 30 %v/v MPD