6SMA

Crystal structure of Human Neutrophil Elastase (HNE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC249

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.649
Spacegroup name	C 1 2 1
Unit cell lengths	116.669, 105.913, 79.474
Unit cell angles	90.00, 121.07, 90.00

Refinement procedure

Resolution	62.830 - 2.590
R-factor	0.2173
Rwork	0.215
R-free	0.25790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ym9
RMSD bond length	0.002
RMSD bond angle	0.527
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.830	2.630
High resolution limit [Å]	2.590	2.590
Number of reflections	24564	1254
<I/σ(I)>	6.6
Completeness [%]	95.1
Redundancy	3.5
CC(1/2)	0.970	0.370

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293.15	24% PEG Smear Broad 0.1 M Tris-HCl pH 7.2 0.1 M KSCN 0.1M NaBr