6NPU

C-abl Kinase domain with the activator(cmpd29), N-(1-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)acetamide

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	2008-12-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9787
Spacegroup name	P 21 21 21
Unit cell lengths	75.093, 95.643, 115.535
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.700 - 2.330
R-factor	0.1955
Rwork	0.193
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.997
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.700	2.410
High resolution limit [Å]	2.330	2.330
Number of reflections	34988
<I/σ(I)>	10.9
Completeness [%]	95.9
Redundancy	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	1 - 3 % PEG 400 2M AmSO4 0.1 HEPES pH 7.5 cryo: 20% Glycerol