9FQE

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 ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-24
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.98
Spacegroup name	P 1
Unit cell lengths	39.667, 40.108, 45.252
Unit cell angles	100.22, 95.06, 106.41

Refinement procedure

Resolution	44.050 - 1.600
R-factor	0.1503
Rwork	0.149
R-free	0.18010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.434
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]	44.050	1.657
High resolution limit [Å]	1.600	1.600
Number of reflections	33193	3274
<I/σ(I)>	32.88
Completeness [%]	96.6
Redundancy	9.1
CC(1/2)	0.996	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.2 M Magnesium formate, 20 % (w/v) PEG 3350,