9D2T

Crystal structure of S. aureus Threonine deaminase regulatory domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	I 41
Unit cell lengths	88.921, 88.921, 213.164
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.460 - 2.800
R-factor	0.1938
Rwork	0.192
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.427
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.500	2.870
High resolution limit [Å]	2.800	2.800
Rmerge	0.084	0.730
Number of reflections	20172	1410
<I/σ(I)>	19	2.1
Completeness [%]	99.9	98.7
Redundancy	13.5	9.8
CC(1/2)	0.997	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	CAPSO, ammonium sulfate, sodium chloride