9ATU

Bifunctional Inhibition of Neutrophil Elastase by Eap4 from 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 21 21 21
Unit cell lengths	75.816, 121.060, 147.628
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.280 - 2.050
R-factor	0.186
Rwork	0.185
R-free	0.23720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.880
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	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.103	0.067	1.387
Rmeas	0.107	0.070	1.459
Rpim	0.029	0.020	0.442
Total number of observations	1088798
Number of reflections	85130	8891	8374
<I/σ(I)>	8.6
Completeness [%]	99.7	99.3	99.3
Redundancy	12.8	12.9	9.8
CC(1/2)	0.990	0.987	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M ammonium acetate 0.1 M Tris-HCl (pH 8.0) 17% (w/v) PEG-10K