6VUA

X-ray structure of human CD38 catalytic domain with 2'-Cl-araNAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 41 2 2
Unit cell lengths	114.762, 114.762, 97.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.710 - 1.500
R-factor	0.1676
Rwork	0.166
R-free	0.19020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6edr
RMSD bond length	0.015
RMSD bond angle	1.840
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	114.762	28.691	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.066	1.750
Rmeas	0.091	0.068	1.801
Rpim	0.020	0.016	0.420
Number of reflections	103758	3578	14949
<I/σ(I)>	16.2	7.8	0.4
Completeness [%]	100.0	99.5	100
Redundancy	19.8	18.6	18.1
CC(1/2)	0.999		0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	1) 100mM HEPES pH 7.0, 2) 38-42% Morpheus Precipitant mix 1 (MD2-250-84) containing PEG 1K, 3350 and MPD, 3) 100mM Potassium phosphate dibasic