9WNZ

EstS1 esterase in complex with mono(2-hydroxyethyl) terephthalate (MHET) and Bis(2-hydroxyethyl) terephthalate (BHET)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-02-05
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54184
Spacegroup name	P 63
Unit cell lengths	106.748, 106.748, 44.950
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.848 - 2.200
Rwork	0.197
R-free	0.25320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.009
RMSD bond angle	2.035
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.590	2.270
High resolution limit [Å]	2.200	2.200
Number of reflections	15070	1304
<I/σ(I)>	18.2	8.9
Completeness [%]	99.9
Redundancy	8.063
CC(1/2)	0.995	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293.15	100 mM HEPES pH 7.0, 0.5% v/v Jeffamine ED-2001, and 1.1 M sodium malonate