3ROK

Crystal structure of human CD38 in complex with compound CZ-27

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	2010-03-31
Detector	RAYONIX MX-225
Wavelength(s)	0.97908
Spacegroup name	P 1
Unit cell lengths	41.870, 53.658, 63.562
Unit cell angles	109.56, 90.95, 94.73

Refinement procedure

Resolution	50.000 - 1.650
R-factor	0.1812
Rwork	0.180
R-free	0.20880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yh3
RMSD bond length	0.009
RMSD bond angle	1.282
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.710
High resolution limit [Å]	1.650	3.550	1.650
Rmerge	0.071	0.057	0.399
Number of reflections	59566
<I/σ(I)>	14.4
Completeness [%]	95.9	86.6	95.5
Redundancy	3.9	3.6	4

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, vapor diffusion, hanging drop, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	4	298	0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG10000, vapor diffusion, hanging drop, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	4	298	0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG10000, vapor diffusion, hanging drop, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	4	298	0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG10000, vapor diffusion, hanging drop, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	4	298	0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG10000, vapor diffusion, hanging drop, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	4	298	0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG10000, vapor diffusion, hanging drop, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	4	298	0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG10000, vapor diffusion, hanging drop, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	4	298	0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG10000, vapor diffusion, hanging drop, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	4	298	0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG10000, vapor diffusion, hanging drop, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	4	298	0.1M sodium acetate pH4.0, 0.2M ammonium acetate, 3% isopropanol, 15% PEG10000, vapor diffusion, hanging drop, temperature 298K