6QEN

Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC240

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	51.127, 57.710, 74.646
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.054 - 1.195
R-factor	0.1435
Rwork	0.142
R-free	0.17400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ym9
RMSD bond length	0.008
RMSD bond angle	0.983
Data reduction software	XDS (20180409)
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2992))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.050	1.300
High resolution limit [Å]	1.200	1.200
Rmerge	0.340	0.750
Rpim	0.190	0.390
Number of reflections	49274	2466
<I/σ(I)>	14.5
Completeness [%]	93.5	70.2
Redundancy	4	4.5
CC(1/2)	0.990	0.660

Crystallization Conditions

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