7R4M

Crystal structure of mitochondrial NAD kinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 43 21 2
Unit cell lengths	68.470, 68.470, 223.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.590 - 2.290
R-factor	0.2039
Rwork	0.201
R-free	0.24320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	alphafold
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.19.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.400	50.400	2.370
High resolution limit [Å]	2.290	8.880	2.290
Rmerge	0.094	0.042	1.219
Rmeas	0.103	0.049	1.342
Rpim	0.041	0.023	0.537
Total number of observations	141723	2203	13349
Number of reflections	24750	512	2366
<I/σ(I)>	11.1	30.2	1.2
Completeness [%]	99.6	96	99.4
Redundancy	5.7	4.3	5.6
CC(1/2)	0.997	0.995	0.496

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	PEG 400 28% v/v, CaCl2 150 mM, 0.1 M Sodium HEPES, 2% glycerol