7A2Q

Crystal structure of the Fyn SH3 domain L112V-S114N-S115T-E121L-R123H mutant at pH 3.0 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	2018-05-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	29.120, 32.034, 59.573
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.210 - 0.940
R-factor	0.1588
Rwork	0.159
R-free	0.16100
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 (1.18.2-3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.030	32.030	0.990
High resolution limit [Å]	0.940	2.980	0.940
Rmerge	0.037	0.041	0.540
Rmeas	0.041	0.046	0.619
Rpim	0.017	0.019	0.295
Total number of observations	210908	7199	20767
Number of reflections	36440	1287	5072
<I/σ(I)>	24.5	53.6	2.1
Completeness [%]	99.3	99	96.7
Redundancy	5.8	5.6	4.1
CC(1/2)	0.998	0.996	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	5% PEG 300, 5 mM beta-cyclodextrin, 2.0 ammonium sulfate, 0.1M sodium citrate