3OFS

Dynamic conformations of the CD38-mediated NAD cyclization captured using multi-copy crystallography

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-16
Detector	RAYONIX MX-225
Wavelength(s)	0.97623
Spacegroup name	P 21 21 21
Unit cell lengths	56.655, 146.662, 191.086
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.730 - 2.200
R-factor	0.2057
Rwork	0.203
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yh3
RMSD bond length	0.009
RMSD bond angle	1.170
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.095	0.060	0.354
Number of reflections	79445
<I/σ(I)>	12.6
Completeness [%]	97.7	98.6	89.9
Redundancy	7.1	8.4	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	298	0.1M sodium acetate pH 4.0, 15% PEG 4000, 0.2M ammonium acetate, 3% isopropanol, vapor diffusion, hanging drop, temperature 298K