3EN4

Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with PP121, a multitargeted kinase inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-01
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1
Unit cell lengths	42.370, 63.143, 73.938
Unit cell angles	100.63, 88.68, 90.40

Refinement procedure

Resolution	42.360 - 2.550
R-factor	0.2013
Rwork	0.198
R-free	0.25457
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yoj CHAIN A
RMSD bond length	0.011
RMSD bond angle	1.339
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	2.640
High resolution limit [Å]	2.550	5.490	2.550
Rmerge	0.101	0.054	0.472
Number of reflections	23940
<I/σ(I)>	12.414
Completeness [%]	98.4	99.8	95
Redundancy	3.8	4	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	14 mg/mL kinase, 50 mM Tris-HCl, 100 mM NaCl, 5% (v/v) glycerol mixed 1:1 with 20% (w/v) glycerol precipitant well solution, pH 8.0, vapor diffusion, hanging drop, temperature 298K