5SYS

c-Src V281C bound to N-[3-({6-[(1E)-2-cyano-3-(methylamino)-3-oxoprop-1-en-1-yl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide inhibitor

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	41.813, 63.857, 75.625
Unit cell angles	77.87, 90.10, 89.83

Refinement procedure

Resolution	73.940 - 2.800
R-factor	0.2881
Rwork	0.286
R-free	0.33390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uqg
RMSD bond length	0.010
RMSD bond angle	1.423
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.940	43.410	2.970
High resolution limit [Å]	2.800	8.400	2.800
Rmerge	0.176	0.042	1.334
Rmeas	0.209	0.049	1.578
Rpim	0.111	0.025	0.833
Total number of observations	54004	2040	8597
Number of reflections	16285
<I/σ(I)>	5.7	20.7	1
Completeness [%]	86.6	85	85.6
Redundancy	3.3	3.5	3.3
CC(1/2)	0.987	0.999	0.498

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	100 mM MES pH 6, 8% PEG 3350, 10 mM NaOAc, 14% glycerol, 10 mM DTT