4XJT

Human CD38 complexed with inhibitor 2 [4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	93
Detector technology	CCD
Collection date	2009-04-10
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	51.017, 63.950, 72.308
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.100 - 2.600
R-factor	0.1942
Rwork	0.191
R-free	0.25380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yh3
RMSD bond length	0.008
RMSD bond angle	1.322
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.100	2.660
High resolution limit [Å]	2.600	2.600
Rmerge	0.090	0.470
Number of reflections	7323
<I/σ(I)>	26	4.7
Completeness [%]	99.0	100
Redundancy	6.9	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	Protein concentration 7mgs/ml. Crystals were grown from 23% PEG3350, 0.1mM BisTrisPropane at 22 deg C (2+2uL drops over a 500uL well). Crystals were soaked with 5mM inhibitor for 24 hours prior to data collection. Crystals were flash frozen in PFO.