7OVV

Crystal structure of the Arabidopsis thaliana thialysine acetyltransferase AtNATA2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.972423
Spacegroup name	P 1 21 1
Unit cell lengths	39.766, 104.388, 51.786
Unit cell angles	90.00, 108.04, 90.00

Refinement procedure

Resolution	44.540 - 1.450
R-factor	0.1569
Rwork	0.155
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fe7
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.240	49.240	1.470
High resolution limit [Å]	1.450	7.940	1.450
Rmerge	0.067	0.038	1.528
Rmeas	0.073	0.042	1.669
Rpim	0.029	0.016	0.662
Total number of observations	435296	2786	22102
Number of reflections	70882	447	3554
<I/σ(I)>	11.5	40.6	1.2
Completeness [%]	99.9	99.2	99.9
Redundancy	6.1	6.2	6.2
CC(1/2)	0.999	0.997	0.604

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	AtNATA229-226 was concentrated to 10 mg/ml and incubated with a fivefold molar excess of CoA for 18 h on ice. Crystallization drops contained 200 nl protein solution and 200 nl precipitant solution. Crystals appeared within 2-18 hours in several conditions. The best diffracting crystals were obtained from the precipitant condition with 0.1 M sodium citrate (pH 5.5), 0.2 M lithium sulfate and 15 % (v/v) ethanol. Crystals were cryo-protected with 20 % glycerol and flash-frozen in liquid nitrogen.