9DSW

Thermotoga maritima threonylcarbamoyl adenylate synthase (TsaC2) in complex with L-threonine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-16
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.19499
Spacegroup name	P 31 2 1
Unit cell lengths	153.672, 153.672, 86.733
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.400 - 2.050
R-factor	0.18993
Rwork	0.189
R-free	0.20183
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	1.389
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.500	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.244	0.870
Rmeas	0.247	0.247
Rpim	0.040	0.040
Number of reflections	73986	3656
<I/σ(I)>	16
Completeness [%]	99.9
Redundancy	35.3
CC(1/2)	0.999	0.366

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	14% PEG8000, 20% glycerol, 150 mM calcium acetate, 80 mM sodium cacodylate, pH 6.5, 25 mg/mL TmTsaC2, 50 mM Tris, pH 7.5, 50 mM KCl, 1 mM DTT, 10 mM L-threonine, 1 mM MgCl2