7A2P

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

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)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	29.312, 32.032, 59.893
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.530 - 0.900
R-factor	0.1316
Rwork	0.131
R-free	0.14960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ua6
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.960	19.960	0.920
High resolution limit [Å]	0.900	4.930	0.900
Rmerge	0.075	0.113	0.810
Rmeas	0.077	0.117	0.895
Rpim	0.017	0.028	0.364
Total number of observations		5299	4969
Number of reflections	74252	311	924
<I/σ(I)>	30.7	48.8	1.7
Completeness [%]	92.2	97.9	44.7
Redundancy	18.6	17	5.4
CC(1/2)	0.996	0.994	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	5% PEG 300, 2.0 ammonium sulfate, 0.1M sodium acetate