11TT

Crystal structure of apo alpha/beta-hydrolase macrolide esterase EstT from Sphingobacterium thalpophilum (S102A mutant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.18
Spacegroup name	P 21 21 21
Unit cell lengths	46.778, 74.309, 77.004
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.090 - 2.180
R-factor	0.1894
Rwork	0.184
R-free	0.23750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.827
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]	29.100	2.230
High resolution limit [Å]	2.180	2.180
Number of reflections	26538	702
<I/σ(I)>	8.37
Completeness [%]	74.8
Redundancy	5.1
CC(1/2)	0.986	0.373

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.1 M Tris pH 9.6, 0.2 MgAc, 20% PEG 3350