2QT1

Human nicotinamide riboside kinase 1 in complex with nicotinamide riboside

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2007-02-23
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97934
Spacegroup name	C 2 2 21
Unit cell lengths	55.529, 141.906, 62.062
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.010 - 1.320
R-factor	0.243
Rwork	0.242
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p0e
RMSD bond length	0.018
RMSD bond angle	1.480
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (refmac_5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.370
High resolution limit [Å]	1.320	2.840	1.320
Rmerge	0.129	0.084	0.599
Number of reflections	54142
<I/σ(I)>	5.4
Completeness [%]	93.9	88.4	94.3
Redundancy	6.9	6.7	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	291	15% PEG 3350, 0.2M Sodium phosphate monobasic, 0.1M Bis-Tris. The protein solution (40mg/mL) contained 0.01M Nicotinamide riboside, 0.01M AMPPNP and 0.02M Magnesium chloride, pH 6.0, VAPOR DIFFUSION, temperature 291K