7A34

Intertwined dimer of the c-Src SH3 domain mutant V111L-N113S-T114S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 65 2 2
Unit cell lengths	47.242, 47.242, 125.167
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.440 - 1.850
R-factor	0.2011
Rwork	0.200
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jz3
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.440	19.440	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.053	0.034	0.813
Rmeas	0.056	0.037	0.850
Rpim	0.017	0.013	0.244
Total number of observations		591	5399
Number of reflections	12766	87	460
<I/σ(I)>	23.6	49.6	3.7
Completeness [%]	99.5	90.3	98.9
Redundancy	10.6	6.8	11.7
CC(1/2)	0.999	0.999	0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	5% PEG300, 2M ammomium sulfate, 0.1M sodium acetate