4DGG

c-SRC kinase domain in complex with RM-1-176

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-12-09
Detector	PSI PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	42.170, 63.480, 74.000
Unit cell angles	78.73, 88.48, 89.93

Refinement procedure

Resolution	72.550 - 2.650
R-factor	0.2102
Rwork	0.208
R-free	0.25180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.304
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.598	52.598	2.790
High resolution limit [Å]	2.650	8.380	2.650
Rmerge		0.010	0.010
Total number of observations		2463	8583
Number of reflections	17677
<I/σ(I)>	6.2	9.3	0.7
Completeness [%]	81.0	97	72.9
Redundancy	3.8	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	6% PEG 20000, 100 mM MES pH 6.5, 2.0 mM RM-1-176 in 10% DMSO, vapor diffusion, sitting drop, temperature 298K