29KX

Putative Polyurethane Degrading Esterase in 4,4-MDA 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	2025-09-19
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.7293
Spacegroup name	P 21 21 21
Unit cell lengths	54.288, 92.162, 99.066
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.010 - 1.120
R-factor	0.1462
Rwork	0.146
R-free	0.15490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.955
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]	49.530	1.200
High resolution limit [Å]	1.117	1.117
Number of reflections	187235	11371
<I/σ(I)>	20.9
Completeness [%]	97.0
Redundancy	11
CC(1/2)	0.990	0.810

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