3EN7

Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with S1, a multitargeted kinase inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-09
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1
Unit cell lengths	42.429, 62.984, 74.028
Unit cell angles	100.84, 91.81, 89.61

Refinement procedure

Resolution	37.130 - 2.810
R-factor	0.20921
Rwork	0.207
R-free	0.25740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.538
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.900
High resolution limit [Å]	2.800	6.030	2.800
Rmerge	0.124	0.054	0.497
Number of reflections	18046
<I/σ(I)>	11.763
Completeness [%]	98.8	99.8	98.2
Redundancy	3.8	3.9	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	16 mg/mL kinase, 50 mM Tris-HCl, 100 mM NaCl, 5% (v/v) glycerol mixed 1:1 with 18% (w/v) glycerol precipitant well solution, pH 8.0, vapor diffusion, hanging drop, temperature 298K