7R4K

Crystal structure of human 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	67.583, 67.583, 221.815
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.090 - 3.330
R-factor	0.2173
Rwork	0.214
R-free	0.28680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	alphafold
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.1-4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.090	37.090	3.160
High resolution limit [Å]	2.980	8.780	2.980
Rmerge	0.276	0.088	2.379
Rmeas	0.319	0.102	2.750
Rpim	0.153		0.671
Number of reflections	18108	697	2832
<I/σ(I)>	2.94	13.31
Completeness [%]	89.0	87.1	87.1
Redundancy	3.379	3.605	3.126
CC(1/2)	0.962	0.987	0.200

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