11TU

Crystal structure of alpha/beta-hydrolase macrolide esterase EstT from Bacillus cereus (S102A mutant) in complex with linearized tylvalosin

This is a non-PDB format compatible entry.

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 41 21 2
Unit cell lengths	72.492, 72.492, 129.214
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.510 - 1.700
R-factor	0.1789
Rwork	0.178
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.826
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]	29.510	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.114
Number of reflections	72097	2899
<I/σ(I)>	17.93	2.27
Completeness [%]	92.5
Redundancy	13.2
CC(1/2)	0.999	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.1 M MES pH 6.5, 0.1 mM MgAc, 12% PSM, 10% ethylene glycol