7A2O

Crystal structure of the Fyn SH3 domain L112V-S114N-S115T-E121L-R123H mutant at pH 4.5

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	2017-12-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97879
Spacegroup name	P 21 21 21
Unit cell lengths	29.139, 32.127, 59.656
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.860 - 0.940
R-factor	0.1522
Rwork	0.151
R-free	0.17530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ua6
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.660	59.660	0.990
High resolution limit [Å]	0.940	2.960	0.940
Rmerge	0.059	0.056	0.517
Rmeas	0.064	0.061	0.601
Rpim	0.026	0.025	0.298
Total number of observations		7788	18185
Number of reflections	69035	1330	4971
<I/σ(I)>	16.4	33.1	2.5
Completeness [%]	98.8	99.4	92.1
Redundancy	5.7	5.9	3.7
CC(1/2)	0.997	0.995	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	5% PEG 300, 1.5 ammonium sulfate, 0.1M sodium acetate