3QRJ

The crystal structure of human abl1 kinase domain T315I mutant in complex with DCC-2036

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-10-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	55.261, 59.435, 76.285
Unit cell angles	90.00, 109.55, 90.00

Refinement procedure

Resolution	19.590 - 1.820
R-factor	0.232
Rwork	0.229
R-free	0.28600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Abl kinase
RMSD bond length	0.016
RMSD bond angle	1.724
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.890
High resolution limit [Å]	1.820	1.820
Rmerge		0.408
Number of reflections	41838
<I/σ(I)>	16.1	2.2
Completeness [%]	96.5	80.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	290	29% PEG 3350, 100MM BISTRIS PH 7.1, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K