7A2V

Crystal structure of the Fyn SH3 domain L112V-S114N-S115T-E129Q 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	2019-03-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97910
Spacegroup name	P 61
Unit cell lengths	45.542, 45.542, 58.595
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.720 - 1.810
R-factor	0.2117
Rwork	0.211
R-free	0.21950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ua6
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.720	19.720	1.850
High resolution limit [Å]	1.810	9.050	1.810
Rmerge	0.119	0.070	0.916
Rmeas	0.125	0.074	0.994
Rpim	0.037	0.022	0.374
Total number of observations		453	2345
Number of reflections	11188	42	344
<I/σ(I)>	13.6	30.2	2.5
Completeness [%]	92.9	75.9	94
Redundancy	10.8	10.8	6.8
CC(1/2)	0.998	0.999	0.594

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	298	1.5 M ammonium sulfate, 0.1 sodium acetate