9ASS

Crystal Structure of Neutrophil Elastase Inhibited 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	2020-06-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	F 2 2 2
Unit cell lengths	94.621, 127.383, 148.675
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.510 - 1.750
R-factor	0.1896
Rwork	0.189
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.797
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	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.205	0.107	1.560
Rmeas	0.215	0.112	1.692
Rpim	0.064	0.032	0.641
Total number of observations	447621
Number of reflections	44585	4631	4342
<I/σ(I)>	9.3
Completeness [%]	99.4	99.7	97.8
Redundancy	10	12.2	5.5
CC(1/2)	0.809	0.991	0.580

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.01 M zinc sulfate heptahydrate 0.1M MES (pH 6.5) 25% (v/v) peg-550MME