9FQX

Pseudomonas aeruginosa Elastase in complex with a phosphonate based inhibitor (S-configured)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-28
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.03
Spacegroup name	P 1 21 1
Unit cell lengths	40.594, 89.839, 41.290
Unit cell angles	90.00, 114.42, 90.00

Refinement procedure

Resolution	44.920 - 1.800
R-factor	0.1453
Rwork	0.144
R-free	0.16660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.769
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.920	1.864
High resolution limit [Å]	1.800	1.800
Number of reflections	24776	2481
<I/σ(I)>	18.62
Completeness [%]	99.2
Redundancy	2
CC(1/2)	0.998	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.2 M Potassium chloride, 20.0% (w/v) PEG 3350