29RW

Putative Polyurethane Degrading Esterase Bound to VT00424

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	2025-11-28
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.7293
Spacegroup name	P 21 21 21
Unit cell lengths	54.002, 91.788, 99.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.540 - 1.730
R-factor	0.1795
Rwork	0.178
R-free	0.20840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.744
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.338	1.755
High resolution limit [Å]	1.720	1.725
Number of reflections	49881	2591
<I/σ(I)>	9.9
Completeness [%]	94.8
Redundancy	13.1
CC(1/2)	0.997	0.344

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