4TMF

Crystal structure of human CD38 in complex with hydrolysed compound JMS713

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	2012-11-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97852
Spacegroup name	P 1
Unit cell lengths	41.690, 54.128, 63.319
Unit cell angles	108.58, 90.98, 93.98

Refinement procedure

Resolution	47.120 - 2.050
R-factor	0.1996
Rwork	0.198
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yh3
RMSD bond length	0.011
RMSD bond angle	1.426
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.046	0.033	0.528
Total number of observations	126045
Number of reflections	31966
<I/σ(I)>	14.8
Completeness [%]	97.6	95.9	97.3
Redundancy	3.9	3.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	298	0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG10000