7A2Z

Crystal structure of the Fyn SH3 domain L112V-S114N-S115T-E121L-R123H mutant in complex with VSL12 at pH 6.0

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	32.540, 33.629, 61.985
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.990 - 1.140
R-factor	0.1645
Rwork	0.163
R-free	0.19480
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]	33.630	33.630	1.200
High resolution limit [Å]	1.140	3.600	1.140
Rmerge	0.034	0.021	0.517
Rmeas	0.037	0.023	0.563
Rpim	0.015	0.009	0.222
Total number of observations	150647	5243	22072
Number of reflections	24646	921	3537
<I/σ(I)>	19.6	61.2	2.5
Completeness [%]	96.2	99.6	95.6
Redundancy	6.1	5.7	6.2
CC(1/2)	1.000	0.999	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	1 M ammonium sulfate, 0.1 sodium acetate