9WNY

EstS1 esterase active site mutant S154A in complex with 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	2025-01-22
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54184
Spacegroup name	P 63
Unit cell lengths	106.502, 106.502, 44.945
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.482 - 2.000
Rwork	0.179
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.008
RMSD bond angle	1.853
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]	27.550	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.102	0.369
Rpim	0.037
Number of reflections	19907	1466
<I/σ(I)>	22.3	6.9
Completeness [%]	100.0	100
Redundancy	15.04	11.2
CC(1/2)		0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	Sodium malonate, 0.1 M HEPES (pH 7.0), Jeffamine ED-2001