8B1Y

STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT OF A 5-AZAINDAZOLE 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	2020-10-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9999
Spacegroup name	P 21 21 21
Unit cell lengths	50.090, 58.050, 74.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.120
R-factor	0.1279
Rwork	0.127
R-free	0.14990
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3hgp
RMSD bond length	0.023
RMSD bond angle	2.219
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	1.150
High resolution limit [Å]	1.120	5.000	1.120
Rmerge	0.069	0.043	0.759
Rmeas	0.072	0.045	0.829
Total number of observations	907029
Number of reflections	83858	1063	5916
<I/σ(I)>	17.84	44.57	2.38
Completeness [%]	99.2	99.8	95.3
Redundancy	10.816	10.912	6.328
CC(1/2)	0.999	0.998	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.1	296	SODIUM SULFATE, SODIUM ACETATE