8B04

STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT OF AN ISOXAZOLONE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9717
Spacegroup name	P 21 21 21
Unit cell lengths	51.220, 58.640, 74.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.600
R-factor	0.1727
Rwork	0.172
R-free	0.18750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hgp
RMSD bond length	0.011
RMSD bond angle	1.890
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.640
High resolution limit [Å]	1.600	7.150	1.600
Rmerge	0.119	0.053	1.398
Rmeas	0.124	0.056	1.456
Total number of observations	373577
Number of reflections	30354	401	2176
<I/σ(I)>	16.12	35.27	2.26
Completeness [%]	99.4	99.3	98.6
Redundancy	12.307	9.636	12.573
CC(1/2)	0.998	0.996	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.1	296	sodium sulphate, sodium acetate