8D4Q

Crystal Structure of Neutrophil Elastase Inhibited by Eap1 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	2021-04-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	134.646, 88.477, 89.436
Unit cell angles	90.00, 123.13, 90.00

Refinement procedure

Resolution	38.090 - 2.200
R-factor	0.1826
Rwork	0.181
R-free	0.21680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hne 8d4o
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.151	0.077	0.625
Rmeas	0.164	0.083	0.699
Rpim	0.064	0.032	0.301
Total number of observations	258666
Number of reflections	42731	4471	3742
<I/σ(I)>	11.4
Completeness [%]	96.1	98.3	84.6
Redundancy	6.1	6.7	4.5
CC(1/2)		0.993	0.635

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	293	0.1M sodium citrate (pH 5.2), 12% (w/v) PEG-6000