9FYB

Structural Insights into the NMN Complex of Nicotinate Nucleotide Adenylyltransferase from Enterococcus faecium via Co-Crystallization Studies

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	C 1 2 1
Unit cell lengths	94.449, 107.344, 62.344
Unit cell angles	90.00, 128.96, 90.00

Refinement procedure

Resolution	46.590 - 1.840
R-factor	0.212
Rwork	0.209
R-free	0.26800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.066
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	MrBUMP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.450	1.870
High resolution limit [Å]	1.840	1.840
Rmerge	0.098
Rmeas	0.106
Rpim	0.040
Number of reflections	41063	2032
<I/σ(I)>	11.4	0.3
Completeness [%]	98.3	97.55
Redundancy	7.1	7.4
CC(1/2)	0.997	0.226

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	15 mg/mL EfNNAT in 50 mM HEPES (pH 7.2), 150 mM NaCl, 0.02 % (w/v) NaN3 and 1 mM DTT, 2 mM NMN and 5mM MgCl2 with the crystallization condition consisting of 1.26 M sodium phosphate monobasic monohydrate, 0.14M potassium phosphate dibasic (pH 5.6) and 20% 3350 polyethylene glycol.