29QA

Putative Polyurethane Degrading Esterase Bound to Fragment VT00083

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	2025-10-24
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.7293
Spacegroup name	P 21 21 21
Unit cell lengths	54.370, 91.737, 99.114
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.630 - 1.780
R-factor	0.1814
Rwork	0.180
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.016
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]	47.670	1.830
High resolution limit [Å]	1.780	1.780
Number of reflections	48346	3475
<I/σ(I)>	15.6
Completeness [%]	99.8
Redundancy	13.1
CC(1/2)	0.999	0.800

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