8G83

Structure of NAD+ consuming protein Acinetobacter baumannii TIR domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920072
Spacegroup name	P 21 21 21
Unit cell lengths	44.200, 76.188, 97.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.860 - 3.030
R-factor	0.2302
Rwork	0.228
R-free	0.27430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lqc
RMSD bond length	0.006
RMSD bond angle	0.788
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.860	3.139
High resolution limit [Å]	3.030	3.031
Rmerge	0.052	0.308
Rmeas	0.074	0.435
Rpim	0.052	0.308
Number of reflections	6668	639
<I/σ(I)>	10.06
Completeness [%]	98.0
Redundancy	2
CC(1/2)	0.997	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		295	MIDAS 2-19: 20% v/v Jeffamine M-2070, 2% v/v dimethylsulfoxide