8AIH

Crystal Structure of Enterococcus faecium Nicotinate Nucleotide Adenylyltransferase at 1.9 Angstroms Resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	I 21 21 21
Unit cell lengths	63.650, 64.540, 108.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.320 - 1.900
R-factor	0.2384
Rwork	0.236
R-free	0.27870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Homology structure generated by AlphaFold
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MrBUMP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.320	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.217
Rmeas	0.226
Rpim	0.063
Number of reflections	17988	874
<I/σ(I)>	5.9	0.6
Completeness [%]	99.9	99.8
Redundancy	12.8
CC(1/2)	0.996	0.283

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	15 mg/mL EfNNAT in 50 mM HEPES, 150 mM NaCl, 2mM DTT, 0.02% NaN3 at pH 7.2 with the crystallization condition of 0.1 M Tris (pH 8.5), 2.0 M Ammonium sulfate