8B53

Structure of porcine pancreatic elastase bound to a fragment of a 4-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 PILATUS 6M
Wavelength(s)	0.9999
Spacegroup name	P 21 21 21
Unit cell lengths	50.019, 57.910, 74.519
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.250 - 1.250
R-factor	0.1135
Rwork	0.112
R-free	0.13540
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1qnj
RMSD bond length	0.017
RMSD bond angle	1.972
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.250	22.250	1.270
High resolution limit [Å]	1.250	6.850	1.250
Rmerge	0.103	0.070	0.411
Rmeas	0.108	0.073	0.432
Rpim	0.032	0.022	0.130
Total number of observations	685669	4226	31906
Number of reflections	60617	431	2949
<I/σ(I)>	11.3	19.9	4.1
Completeness [%]	100.0	97.3	100
Redundancy	11.3	9.8	10.8
CC(1/2)	0.997	0.995	0.932

Crystallization Conditions

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