8WXZ

Falcilysin in complex with hemoglobin beta chain peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2022-03-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	94.090, 105.870, 114.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.080 - 2.300
R-factor	0.2071
Rwork	0.205
R-free	0.25050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.811
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.1-5286-0000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.080	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.143
Number of reflections	51607	5041
<I/σ(I)>	10.3
Completeness [%]	99.9	99.9
Redundancy	7.4	7.1
CC(1/2)	0.996	0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.12M monosaccharides, 0.1M imidazole/MES monohydrate pH 6.5, 20% v/v PEG 500, 10% w/v PEG 20000