7A3A

Intertwined dimer of the c-Src SH3 domain mutant V111L-N113S-T114S-Q128E at pH 6.0

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	2019-11-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 65 2 2
Unit cell lengths	46.771, 46.771, 126.494
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.1899
Rwork	0.189
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jz3
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.037	0.019	0.585
Rmeas	0.040	0.022	0.635
Rpim	0.017	0.010	0.245
Total number of observations		342	2894
Number of reflections	14262	87	446
<I/σ(I)>	21.4	46.2	3
Completeness [%]	99.7	90.1	99.6
Redundancy	6	3.9	6.5
CC(1/2)	0.999	1.000	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	1.5M ammonium sulfate, 0.1M MES, 5% PEG300