6NPE

C-abl Kinase domain with the activator(cmpd6), 2-cyano-N-(4-(3,4-dichlorophenyl)thiazol-2-yl)acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2008-05-22
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9764
Spacegroup name	P 21 21 21
Unit cell lengths	74.713, 95.018, 115.697
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.400 - 2.150
R-factor	0.1873
Rwork	0.186
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.982
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.400	2.230
High resolution limit [Å]	2.150	2.150
Number of reflections	43967
<I/σ(I)>	16.9
Completeness [%]	95.0
Redundancy	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	20 mM Tris-HCl [pH 8.0] 100 mM NaCl 3 mM DTT, and 5% (v/v) glycerol. 1-3 % PEG300, 2M AmSO4 Cryo: 20% glycerol