8BFW

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	2021-02-24
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9790
Spacegroup name	P 1 21 1
Unit cell lengths	80.937, 76.966, 124.226
Unit cell angles	90.00, 108.93, 90.00

Refinement procedure

Resolution	58.750 - 2.330
R-factor	0.253
Rwork	0.249
R-free	0.32300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r42
RMSD bond length	0.005
RMSD bond angle	1.406
Data reduction software	xia2
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]	58.750	2.370
High resolution limit [Å]	2.330	2.330
Rmerge	0.281
Rmeas	0.295	12.152
Rpim	0.088	3.706
Total number of observations	679243
Number of reflections	61909	2911
<I/σ(I)>	3.9
Completeness [%]	99.8
Redundancy	11	10.6
CC(1/2)	0.997	0.200

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