9YNL

Crystal structure of de novo cysteine protease (Dokki_15 C100A complex)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-09-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 41 21 2
Unit cell lengths	61.633, 61.633, 374.443
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.480 - 3.380
R-factor	0.2281
Rwork	0.223
R-free	0.27940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.430
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]	34.480	3.560
High resolution limit [Å]	3.380	3.380
Rmerge	0.755
Rpim	0.152	0.962
Number of reflections	11079	1538
<I/σ(I)>	5	1.4
Completeness [%]	99.9	100
Redundancy	25.2	27
CC(1/2)	0.988	0.524

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	293	0.1M citric acid pH 3.5, 25% w/v polyethylene glycol 3350