7A2X

Crystal structure of the Fyn SH3 domain L112V-S114N-S115T-E121L-R123H mutant in complex with VSL12 at pH 5.0

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	32.897, 33.100, 62.624
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.660 - 0.920
R-factor	0.1307
Rwork	0.130
R-free	0.14830
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]	17.660	17.660	0.970
High resolution limit [Å]	0.920	2.920	0.920
Rmerge	0.067	0.066	0.527
Rmeas	0.069	0.068	0.553
Rpim	0.014	0.015	0.160
Total number of observations	1048999	37216	59469
Number of reflections	46882	1677	6128
<I/σ(I)>	33	108.9	5.4
Completeness [%]	98.2	99.7	89.9
Redundancy	22.4	22.2	9.7
CC(1/2)	1.000	0.999	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	0.5 M ammonium sulfate, 0.1 sodium acetate