7A2Y

Crystal structure of the Fyn SH3 domain L112V-S114N-S115T-E121L-R123H mutant in complex with VSL12 at pH 4.0

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	2017-09-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	32.878, 32.916, 62.653
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.630 - 0.970
R-factor	0.1325
Rwork	0.132
R-free	0.14610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ua6
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	17.630	17.630	1.030
High resolution limit [Å]	0.970	3.080	0.970
Rmerge	0.032	0.020	0.428
Rmeas	0.035	0.022	0.467
Rpim	0.014	0.009	0.184
Total number of observations	243421	8417	31917
Number of reflections	37886	1389	5183
<I/σ(I)>	21.2	70.3	2.9
Completeness [%]	93.6	97.1	89.2
Redundancy	6.4	6.1	6.2
CC(1/2)	1.000	0.999	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	298	0.5 M ammonium sulfate, 0.1 sodium acetate