6TH7

Structure of porcine pancreatic elastase in complex with tutuilamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-25
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 21
Unit cell lengths	61.258, 99.114, 117.034
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.300 - 2.200
R-factor	0.2025
Rwork	0.200
R-free	0.24430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lvy
RMSD bond length	0.008
RMSD bond angle	1.089
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.640	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.102
Number of reflections	36608	5124
<I/σ(I)>	6.6
Completeness [%]	99.0
Redundancy	4.3
CC(1/2)		0.507

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0sodium acetate, tri-sodium citrate, ammonium sulfate