9EMD

Crystal structure of Histidine acetyltransferase with L-histidine and coenzyme A disulfide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-09
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.976
Spacegroup name	P 63
Unit cell lengths	90.495, 90.495, 98.634
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.370 - 1.600
R-factor	0.1675
Rwork	0.167
R-free	0.18530
Structure solution method	SIRAS
RMSD bond length	0.006
RMSD bond angle	0.994
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	XSCALE (Jan 31, 2020)
Phasing software	SHELXCD (C: 2016/1, D:2013/2)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.400	1.700
High resolution limit [Å]	1.600	1.600
Rmeas	0.063	3.020
Number of reflections	60369	9763
<I/σ(I)>	21.9	0.92
Completeness [%]	99.9	100
Redundancy	14	13.9
CC(1/2)	1.000	0.495

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Sample buffer: 10 mM Tris-HCl pH 7.5, 150 mM NaCl, 10% glycerol, 1 mM L-Histidine, 0.7 mM CoA. Well buffer: 0.1 M MIB buffer pH 7.0, 25 % w/v PEG 1500. Cryo-solution: 60% well solution, 20% Glycerol, 20% PEG 1500