6QBU

Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC188

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	50.548, 57.551, 74.594
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.570 - 1.380
R-factor	0.1346
Rwork	0.133
R-free	0.16340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ym9
RMSD bond length	0.007
RMSD bond angle	0.980
Data reduction software	XDS (20180409)
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.570	1.450
High resolution limit [Å]	1.380	1.380
Rmerge	0.054	0.733
Rpim	0.029	0.446
Number of reflections	38592
<I/σ(I)>	11.4	1.2
Completeness [%]	91.8
Redundancy	4
CC(1/2)	0.999	0.578

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	293.15	70% (V/V) MPD 10 mM KPi buffer pH 5.9