8VAU

Nicotinamide Riboside and CD38: Covalent Inhibition and Live-Cell Labeling

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979460
Spacegroup name	P 1 21 1
Unit cell lengths	57.627, 51.351, 100.501
Unit cell angles	90.00, 97.26, 90.00

Refinement procedure

Resolution	34.710 - 2.100
R-factor	0.19
Rwork	0.189
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.532
Data reduction software	XDS
Data scaling software	SCALA (v. 3.3.22)
Phasing software	PHASER (v. 2.8.3)
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.710	2.970	2.210
High resolution limit [Å]	2.100	2.710	2.100
Rmerge	0.102		0.687
Rpim	0.053	0.085	0.355
Number of reflections	33411	3740	4965
<I/σ(I)>	9.1		2.5
Completeness [%]	97.6		99.2
Redundancy	4.4	4.5	4.4
CC(1/2)	0.996	0.985	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	100mM HEPES pH 7.0, 14-16% PEG 3350