4XJS

Human CD38 complexed with inhibitor 1 [6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-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	2011-01-25
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	50.298, 64.424, 72.832
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.800 - 2.800
R-factor	0.1899
Rwork	0.186
R-free	0.26340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yh3
RMSD bond length	0.009
RMSD bond angle	1.239
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]	34.800	2.870
High resolution limit [Å]	2.800	2.800
Rmerge	0.090	0.590
Number of reflections	5790
<I/σ(I)>	29	4.8
Completeness [%]	98.0	99.5
Redundancy	6.6	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	Protein concentration was 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.