8VAD

Crystal structure of MCoHNE-I, a potent in-vivo neutrophil elastase inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-27
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.97648
Spacegroup name	P 1
Unit cell lengths	16.310, 21.227, 70.096
Unit cell angles	89.99, 89.98, 67.42

Refinement procedure

Resolution	35.050 - 1.450
R-factor	0.1949
Rwork	0.193
R-free	0.21590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.103
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.050	1.502
High resolution limit [Å]	1.450	1.450
Rmerge	0.105	0.140
Rmeas		0.147
Number of reflections	15389	1587
<I/σ(I)>	15.05	13.26
Completeness [%]	99.8	99.94
Redundancy	9.9	9.6
CC(1/2)	0.994	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		296	0.2 M Ammonium sulfate, 30% w/v Polyethylene glycol 8,000