29OJ

Putative Polyurethane Degrading Esterase in Complex with DUE-TDA Fragment

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	54.320, 92.302, 99.347
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.660 - 1.520
R-factor	0.1668
Rwork	0.166
R-free	0.18860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.097
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]	47.660	1.560
High resolution limit [Å]	1.520	1.520
Number of reflections	76833	5509
<I/σ(I)>	17.1
Completeness [%]	99.8
Redundancy	13.3
CC(1/2)	0.990	0.877

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