9D3H

Thermotoga maritima threonylcarbamoyl adenylate synthase (TsaC2) in complex with N-carboxy-L-threonine, magnesium and pyrophosphate.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X17B1
Synchrotron site	NSLS
Beamline	X17B1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2024-03-04
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920105
Spacegroup name	P 31 2 1
Unit cell lengths	154.039, 154.039, 87.241
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.090 - 2.280
R-factor	0.18873
Rwork	0.187
R-free	0.21246
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.563
Data reduction software	XDS
Data scaling software	pointless (1.12.10)
Phasing software	REFMAC (5.8.0258)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.090	2.317
High resolution limit [Å]	2.277	2.277
Rmerge	0.374	3.685
Rmeas	0.390	3.836
Rpim	0.108	1.060
Number of reflections	54251	2696
<I/σ(I)>	7.7
Completeness [%]	99.1	100
Redundancy	12.8
CC(1/2)	0.300	0.419

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.4	294.15	Reservoir solution: 500 ul 80 mM sodium cacodylate, pH 7.4, 0.15 M sodium acetate, 14.3% PEG8000, 20% glycerol Protein: 25 mg/mL TmTsaC2, 50 mM Tris, pH 7.5, 50 mM KCl, 1 mM DTT, 10 mM L-threonine, 10 mM ATP, 10 mM MgCl2, 30 mM sodium acetate; protein was preheated at 60 C for 30 mins drop is 1.5 ul reservoir + 1.5 ul sample.