7LJO

Structure of the Bacteroides fragilis CD-NTase CdnB in complex with ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-12-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	63.373, 69.610, 92.396
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.860 - 1.760
R-factor	0.179
Rwork	0.178
R-free	0.19480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house model of the selenomethionine substituted protein determined using SAD phasing
RMSD bond length	0.003
RMSD bond angle	0.787
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AutoSol
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.860	1.790
High resolution limit [Å]	1.760	1.760
Rpim	0.041	0.836
Number of reflections	41249	2272
<I/σ(I)>	10.6	1.2
Completeness [%]	99.9
Redundancy	6.6
CC(1/2)		0.364

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	291.15	10 mM TCEP-HCl, not adjusted for pH, 22% PEG-3350