9ATK

BIFUNCTIONAL INHIBITION OF NEUTROPHIL ELASTASE AND CATHEPSIN G by Eap4 of S. aureus

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	2023-03-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	82.207, 85.527, 89.536
Unit cell angles	82.77, 85.23, 83.60

Refinement procedure

Resolution	47.890 - 2.110
R-factor	0.1795
Rwork	0.179
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.905
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.168	0.110	0.528
Rmeas	0.202	0.130	0.685
Rpim	0.111	0.070	0.432
Total number of observations	347150
Number of reflections	124283	12782	12040
<I/σ(I)>	7.1
Completeness [%]	90.4	92.9	87
Redundancy	2.8	3.5	2.1
CC(1/2)	0.966	0.921	0.386

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M sodium citrate (pH 5.5) 12% (w/v) PEG-6K