11TS

Crystal structure of apo alpha/beta-hydrolase macrolide esterase EstT from Sphingobacterium faecium (S126A mutant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-07-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03
Spacegroup name	P 21 21 21
Unit cell lengths	49.923, 82.320, 392.576
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.440 - 3.190
R-factor	0.2663
Rwork	0.265
R-free	0.29620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.081
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.440	3.340
High resolution limit [Å]	3.190	3.190
Rmerge	0.132
Number of reflections	23461	4512
<I/σ(I)>	8	2.73
Completeness [%]	83.6
Redundancy	4.8
CC(1/2)	0.990	0.694

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	HEPES, PEG 4000