7A2W

Crystal structure of the Fyn SH3 domain L112V-S114N-S115T-E121L-R123H mutant in complex with VSL12 at pH 3.0

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	32.905, 32.884, 62.796
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.690 - 0.990
R-factor	0.1322
Rwork	0.131
R-free	0.15150
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 (1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	18.690	18.690	1.040
High resolution limit [Å]	0.990	3.130	0.990
Rmerge	0.082	0.069	0.525
Rmeas	0.086	0.072	0.546
Rpim	0.023	0.020	0.147
Total number of observations		18299	74434
Number of reflections	71263	1368	5515
<I/σ(I)>	19.6	60.5	2.9
Completeness [%]	99.9	99.6	99.5
Redundancy	13.9	13.4	13.5
CC(1/2)	0.996	0.992	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3	298	0.5 M ammonium sulfate, 0.1 sodium citrate