9EMT

Crystal structure of Histidine acetyltransferase with imidazole and coenzyme A disulfide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-20
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	1.033
Spacegroup name	P 63
Unit cell lengths	91.129, 91.129, 98.487
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.780 - 1.400
R-factor	0.1607
Rwork	0.160
R-free	0.17950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.839
Data reduction software	XDS (Feb 5, 2021)
Data scaling software	XDS (Feb 5, 2021)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.800	1.480
High resolution limit [Å]	1.400	1.400
Rmeas	0.048	3.140
Number of reflections	90984	14572
<I/σ(I)>	21.65	0.61
Completeness [%]	99.9	99.5
Redundancy	11.1	9
CC(1/2)	1.000	0.326

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Protein buffer: 10 mM Tris-HCl pH 7.5, 150 mM NaCl, 10% glycerol, 2 mM adenosine, 1 mM Ac-CoA. Well solution: 0.1 M MIB buffer pH 6.5, 20% PEG3350. Cryo-solution: 75% well solution, 25% glycerol