7Q93

Crystal Structure of Agrobacterium tumefaciens NADQ, NAD complex.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-10
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	58.665, 133.721, 87.795
Unit cell angles	90.00, 101.05, 90.00

Refinement procedure

Resolution	86.170 - 2.190
R-factor	0.2293
Rwork	0.228
R-free	0.25880
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	native structure
RMSD bond length	0.002
RMSD bond angle	0.455
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.170	2.268
High resolution limit [Å]	2.190	2.190
Rmerge	0.062	0.435
Rmeas	0.087	0.615
Number of reflections	67319	6657
<I/σ(I)>	10.27	1.7
Completeness [%]	98.7	98.27
Redundancy	2	2
CC(1/2)	0.984	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	100 mM Bis-tris-propane, 250 mM sodium potassium tartrate, 24 % (w/v) PEG 3400