8G24

Crystal Structure of Cathepsin-G and Neutrophil Elastase Inhibited by S. aureus EapH2 at pH 5.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	49.070, 68.604, 82.417
Unit cell angles	90.00, 102.52, 90.00

Refinement procedure

Resolution	47.900 - 1.820
R-factor	0.2136
Rwork	0.212
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 1AU8 1hne & 1YN5
RMSD bond length	0.007
RMSD bond angle	0.953
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (v1.19.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.890
High resolution limit [Å]	1.820	3.920	1.820
Rpim	0.057	0.041	0.577
Total number of observations	303430
Number of reflections	47888	8786	9111
<I/σ(I)>	10.1
Completeness [%]	97.8	93.7	98.1
Redundancy	3.3	3.2	2.9
CC(1/2)	0.985	0.978	0.466

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.1 M Bis-Tris, 0.2 M sodium chloride, 26% w/v PDB3350