8B49

STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT (m-toluoylcarbonyl group) OF A 5-AZAINDOLE 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 PILATUS3 6M
Wavelength(s)	0.9999
Spacegroup name	P 21 21 21
Unit cell lengths	50.190, 58.030, 74.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.190
R-factor	0.1193
Rwork	0.118
R-free	0.14340
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1qnj
RMSD bond length	0.017
RMSD bond angle	1.913
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	1.220
High resolution limit [Å]	1.190	5.310	1.190
Rmerge	0.065	0.038	1.221
Rmeas	0.068	0.040	1.279
Total number of observations	859238
Number of reflections	70368	898	5026
<I/σ(I)>	19.38	51.13	2.3
Completeness [%]	99.2	99.8	96.5
Redundancy	12.211	10.277	11.139
CC(1/2)	0.999	0.999	0.788

Crystallization Conditions

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