7A3D

Intertwined dimer of the c-Src SH3 domain mutant T125S

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	2018-12-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 65
Unit cell lengths	47.232, 47.232, 126.413
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.460 - 2.200
R-factor	0.2104
Rwork	0.210
R-free	0.22080
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 (dev-3951)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.460	19.460	2.270
High resolution limit [Å]	2.200	8.800	2.200
Rmerge	0.075	0.062	0.748
Rmeas	0.089	0.075	0.908
Rpim	0.047	0.040	0.505
Total number of observations		376	1586
Number of reflections	7852	122	544
<I/σ(I)>	8.3	20.4	1.2
Completeness [%]	96.3	88.4	70.5
Redundancy	3.3	3.1	2.9
CC(1/2)	0.987	0.995	0.622

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	5% PEG 300, 2 M ammomium sulfate, 0.1M sodium acetate