7Z68

Pseudomonas aeruginosa Elastase in complex with a Thiol based inhibitor (R-and S-configured)

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	2021-11-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97
Spacegroup name	P 1 21 1
Unit cell lengths	39.316, 92.527, 40.745
Unit cell angles	90.00, 114.23, 90.00

Refinement procedure

Resolution	37.160 - 1.500
R-factor	0.1583
Rwork	0.157
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fzx
RMSD bond length	0.011
RMSD bond angle	1.370
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]	92.530	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.054	0.348
Number of reflections	42420	2067
<I/σ(I)>	18.1
Completeness [%]	99.9
Redundancy	7.1
CC(1/2)	0.999	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	Potassium nitrate, PEG3350