8D4U

Crystal Structure of Neutrophil Elastase Inhibited by Eap2 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	2020-06-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	152.507, 56.009, 86.041
Unit cell angles	90.00, 95.05, 90.00

Refinement procedure

Resolution	37.980 - 1.900
R-factor	0.2007
Rwork	0.200
R-free	0.22960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hne 1yn3
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.121	0.052	1.096
Rmeas	0.132	0.057	1.213
Rpim	0.051	0.022	0.509
Total number of observations	350923
Number of reflections	56195	5795	5346
<I/σ(I)>	9.8
Completeness [%]	98.2	98.6	94.1
Redundancy	6.2	6.8	4.1
CC(1/2)		0.997	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1M HEPES (pH 7.5), 0.2M Lithium Sulfate, 25%(w/v) PEG-3350