5SWH

c-Src V281C kinase domain in complex with Rao-IV-151

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-02
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97946
Spacegroup name	P 1
Unit cell lengths	41.819, 64.139, 74.910
Unit cell angles	77.94, 89.50, 89.83

Refinement procedure

Resolution	73.250 - 2.500
R-factor	0.2435
Rwork	0.241
R-free	0.28710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uqg
RMSD bond length	0.012
RMSD bond angle	1.528
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.250	73.250	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.186	0.054	1.225
Rmeas	0.201
Rpim	0.075
Total number of observations	149393
Number of reflections	21164
<I/σ(I)>	8.5
Completeness [%]	80.3	82.7	80.8
Redundancy	7.1	7.1	7
CC(1/2)	0.994	0.997	0.577

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	100 mM MES pH 6, 8% PEG 3350, 3% glycerol, 10 mM DTT, 10 mM NaOAc