9FQY

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

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.89
Spacegroup name	P 21 21 21
Unit cell lengths	43.613, 51.323, 120.224
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.230 - 1.600
R-factor	0.1582
Rwork	0.157
R-free	0.18410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.259
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]	33.230	1.657
High resolution limit [Å]	1.600	1.600
Number of reflections	36355	3564
<I/σ(I)>	12.32
Completeness [%]	99.8
Redundancy	2
CC(1/2)	0.998	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.2 M Lithium sulfate, 0.1 M Tris pH 8.5, 30.0% (w/v) PEG 4000