2C0O

Src family kinase Hck with bound inhibitor A-770041

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-05-14
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	49.015, 73.176, 180.167
Unit cell angles	90.00, 95.52, 90.00

Refinement procedure

Resolution	40.000 - 2.850
R-factor	0.204
Rwork	0.200
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ad5
RMSD bond length	0.015
RMSD bond angle	1.648
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	2.950
High resolution limit [Å]	2.850	2.850
Rmerge	0.090	0.390
Number of reflections	28918
<I/σ(I)>	9.3	2.5
Completeness [%]	96.1	78.1
Redundancy	3.2	2.7

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-770041 [100 MM STOCK SOLUTION IN DMSO) TO GIVE A FINAL A-770041 CONCENTRATION OF 1 MM. HCK/A-770041 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.