7A3E

Intertwined dimer of the c-Src SH3 domain mutant T126S

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	2019-03-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 65 2 2
Unit cell lengths	46.981, 46.981, 125.986
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.830 - 1.520
R-factor	0.2109
Rwork	0.210
R-free	0.22770
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]	18.830	18.830	1.550
High resolution limit [Å]	1.520	8.330	1.520
Rmerge	0.023	0.016	0.913
Rmeas	0.025	0.018	1.003
Rpim	0.010	0.009	0.407
Total number of observations		472	3703
Number of reflections	23671	106	624
<I/σ(I)>	30.4	77.9	1.9
Completeness [%]	99.6	90	99.6
Redundancy	6	4.5	5.9
CC(1/2)	1.000	0.999	0.721

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	5% PEG 300, 2.5 M ammomium sulfate, 0.1M MES