9DSV

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97741
Spacegroup name	P 31 2 1
Unit cell lengths	153.596, 153.596, 86.553
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.380 - 2.010
R-factor	0.19446
Rwork	0.193
R-free	0.21647
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	1.270
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC (5.8.0430)
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.380	2.050
High resolution limit [Å]	2.010	2.010
Rmerge	0.244	4.044
Rmeas	0.252	4.175
Rpim	0.063	1.032
Number of reflections	78278	4436
<I/σ(I)>	10.7	0.8
Completeness [%]	100.0	100
Redundancy	15.9	16.1
CC(1/2)	0.998	0.308

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	13.5% PEG8000, 20% glycerol, 230 mM sodium acetate, 80 mM sodium cacodylate, pH 7.4, 25 mg/ml TmTsaC2, 10 mM threonine, 30 mM NaHCO3.