2C0I

Src family kinase Hck with bound inhibitor A-420983

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2002-02-07
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	49.078, 73.124, 179.485
Unit cell angles	90.00, 95.97, 90.00

Refinement procedure

Resolution	19.960 - 2.300
R-factor	0.224
Rwork	0.222
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ad5
RMSD bond length	0.015
RMSD bond angle	1.406
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.060	0.280
Number of reflections	50423
<I/σ(I)>	13.8	3.3
Completeness [%]	88.9	75.5
Redundancy	2.5	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	HCK (10 MG/ML IN 150 MM NACL, 20 MM TRIS.HCL PH 8.0) WAS MIXED WITH A-420983 [100 MM STOCK SOLUTION OF THE BIS-MALEIC ACID SALT IN DMSO) TO GIVE A FINAL A-420983 CONCENTRATION OF 1 MM. HCK/A-420983 WAS THEN MIXED WITH RESERVOIR SOLUTION (12% PEG 6000, 3% 1, 5-DIAMINOPENTANE, 20% GLYCEROL, 200 MM CA(OAC)2, 100 MM TRIS.HCL PH 8.0) AND EQUILBRATED AGAINST THE RESERVOIR SOLUTION BY VAPOR DIFFUSION (SITTING DROPS) AT 277 K.