6EDR

Crystal Structure of Human CD38 in Complex with 4'-Thioribose NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-03-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	57.742, 51.106, 100.674
Unit cell angles	90.00, 96.89, 90.00

Refinement procedure

Resolution	30.000 - 2.400
R-factor	0.2181
Rwork	0.216
R-free	0.26180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zvm
RMSD bond length	0.010
RMSD bond angle	1.420
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	99.948	29.219	2.530
High resolution limit [Å]	2.395	7.590	2.400
Rmerge	0.368	0.173
Rmeas	0.392	0.185	1.561
Rpim	0.133	0.064	0.525
Number of reflections	23158	771	3336
<I/σ(I)>	6	2.1	1.3
Completeness [%]	99.9	98.2	99.9
Redundancy	8.7	8	8.7
CC(1/2)	0.961		0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	100mM HEPES pH 7.0, 14-18% PEG 4000