2C0T

Src family kinase Hck with bound inhibitor A-641359

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	2002-03-22
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	48.861, 72.909, 180.002
Unit cell angles	90.00, 95.87, 90.00

Refinement procedure

Resolution	20.000 - 2.150
R-factor	0.197
Rwork	0.194
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ad5
RMSD bond length	0.013
RMSD bond angle	1.427
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]	50.000	2.220
High resolution limit [Å]	2.140	2.140
Rmerge	0.080	0.250
Number of reflections	52558
<I/σ(I)>	13.6	3.3
Completeness [%]	75.6	24.7
Redundancy	3	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	CRYSTALLIZATION CONDITIONS: HCK (10 MG/ML IN 150 MM NACL, 20 MM TRIS.HCL PH 8.0) WAS MIXED WITH A-641359 [100 MM STOCK SOLUTION OF THE MALEIC ACID SALT IN DMSO) TO GIVE A FINAL A-641359 CONCENTRATION OF 1 MM. HCK/A-641359 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.