8D7K

Bifunctional Inhibition of Neutrophil Elastase and Cathepsin G by Eap2 from S. aureus

This is a non-PDB format compatible entry.

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	2021-10-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	97.594, 107.438, 105.415
Unit cell angles	90.00, 91.52, 90.00

Refinement procedure

Resolution	43.830 - 3.100
R-factor	0.1882
Rwork	0.184
R-free	0.25760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hne 1au8 1yn3
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (v1.9.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.210
High resolution limit [Å]	3.100	6.670	3.100
Rmerge	0.143	0.057	0.704
Rmeas	0.160	0.064	0.786
Rpim	0.071	0.029	0.343
Total number of observations	189978
Number of reflections	39299	3993	3932
<I/σ(I)>	7.9
Completeness [%]	99.1	98.1	99.8
Redundancy	4.8	4.6	5
CC(1/2)		0.992	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.6	293	0.1M Citric acid, 0.15M Lithium Sulfate, 12% PEG-6000