9YOY

Crystal structure of de novo cysteine protease (HC12 C103A complex)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-07-03
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97920
Spacegroup name	P 43 21 2
Unit cell lengths	77.287, 77.287, 104.658
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.170 - 1.960
R-factor	0.1874
Rwork	0.186
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.210
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	104.660	2.050
High resolution limit [Å]	1.960	1.960
Rmerge	0.105	1.956
Rpim	0.021	0.387
Number of reflections	23491	1612
<I/σ(I)>	21.1	2
Completeness [%]	100.0	100
Redundancy	25.9	26.6
CC(1/2)	1.000	0.375

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	60% (v/v) tascimate pH 7.0