7A30

Intertwined dimer of the c-Src SH3 domain mutant Q128E

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-08
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9677
Spacegroup name	P 65 2 2
Unit cell lengths	46.972, 46.972, 126.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.360 - 1.670
R-factor	0.2012
Rwork	0.199
R-free	0.23660
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]	19.360	19.360	1.700
High resolution limit [Å]	1.670	8.990	1.670
Rmerge	0.040	0.026	0.856
Rmeas	0.041	0.028	0.887
Rpim	0.011	0.010	0.230
Total number of observations		509	7337
Number of reflections	18070	70	506
<I/σ(I)>	32	61	3.4
Completeness [%]	99.7	71.4	100
Redundancy	13.6	7.3	14.5
CC(1/2)	1.000	0.999	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	5% PEG300, 2.0 M ammomium sulfate, 0.1M sodium acetate