29OO

Putative Polyurethane Degrading Esterase in 2,6-TDI Polypropylene Glycol bound state

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-12-12
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.7293
Spacegroup name	P 21 21 21
Unit cell lengths	54.238, 92.127, 99.266
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.110 - 1.560
R-factor	0.1638
Rwork	0.163
R-free	0.19570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.169
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.600	1.600
High resolution limit [Å]	1.560	1.560
Number of reflections	71047	5157
<I/σ(I)>	19.4
Completeness [%]	99.9
Redundancy	13.5
CC(1/2)	0.990	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% w/v PEG 3,350; 0.2 M Calcium Acetate