6NPV

C-abl Kinase domain with the activator(cmpd51), N-(1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-4,5-dihydro-1H-pyrazol-3-yl)isonicotinamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9787
Spacegroup name	P 21 21 21
Unit cell lengths	74.973, 95.287, 115.361
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.716 - 1.860
R-factor	0.1829
Rwork	0.182
R-free	0.20660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.970	1.960
High resolution limit [Å]	1.860	1.860
Rmerge	0.099	0.774
Rmeas	0.108	0.842
Rpim	0.043	0.328
Total number of observations	433918	63149
Number of reflections	70192	10130
<I/σ(I)>	12.3	2.6
Completeness [%]	99.9	100
Redundancy	6.2	6.2
CC(1/2)	0.997	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	1 - 3 % PEG 400 0.1 HEPES pH 7.5 2M AmSO4