8P8C

HUMAN CD38 ECTODOMAIN BOUND TO COMPOUND 9-ADPR ADDUCT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	51.009, 61.464, 73.407
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.130 - 1.653
R-factor	0.2045
Rwork	0.202
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.930
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.130	1.773
High resolution limit [Å]	1.653	1.653
Rmerge	0.090	0.700
Rmeas	0.099	0.887
Rpim	0.040	0.533
Number of reflections	23165	1159
<I/σ(I)>	10.4	1.2
Completeness [%]	81.8	21.9
Redundancy	5.6	2.5
CC(1/2)	0.998	0.521

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	277	0.1 M bicine/NaOH pH 9.0, 20% w/v PEG 6000