9DG5

Thermotoga maritima threonylcarbamoyl adenylate synthase (TsaC2) in complex with L-threonine, magnesium and ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2024-02-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.19499
Spacegroup name	P 31 2 1
Unit cell lengths	153.764, 153.764, 87.207
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.430 - 2.250
R-factor	0.18493
Rwork	0.183
R-free	0.21894
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.586
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	REFMAC (5.8.0258)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.430	2.290
High resolution limit [Å]	2.250	2.250
Rmeas	0.556	1.806
Rpim	0.124	0.446
Number of reflections	56743	2809
<I/σ(I)>	6.61
Completeness [%]	99.9
Redundancy	19.6
CC(1/2)	0.953	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.2	294.15	Reservoir solution: 80 mM sodium cacodylate, 110-160 mM calcium acetate, 14% PEG8000, 20% glycerol, final pH 6.2. Sample: 25 mg/ml TmTsaC2, 50 mM Tris (pH 7.5), 50 mM KCl and 1 mM DTT, 10 mM L-threonine, 1 mM AMPCPP and 1 mM MgCl2. Drop: 1.5 reservoir + 1.5 ul sample. Crystal soaked 10 min in 40% glycerol, 14.4% PEG8000, 80 mM sodium cacodylate, 160 mM sodium acetate, 10 mM L-threonine, 10 mM ATP, 10 mM MgCl2, 10 mM NaHCO3, pH 6.2