9ASX

BIFUNCTIONAL INHIBITION OF NEUTROPHIL ELASTASE AND CATHEPSIN G by Eap3 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	2022-10-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	43.970, 110.389, 116.944
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.140 - 1.960
R-factor	0.1944
Rwork	0.193
R-free	0.22840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.851
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	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.348	0.184	1.862
Rmeas	0.366	0.193	2.010
Rpim	0.111	0.058	0.739
Total number of observations	433069
Number of reflections	41637	4418	4033
<I/σ(I)>	10.2
Completeness [%]	99.5	98.9	98.9
Redundancy	10.4	11.1	6.5
CC(1/2)	0.965	0.941	0.442

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M ammonium citrate 0.1 M imidazole (pH 6.8) 22% (w/v) peg-2kMME