7A2J

Crystal structure of the Fyn SH3 domain in space group C21 at pH 7.5

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	2020-02-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97879
Spacegroup name	C 1 2 1
Unit cell lengths	73.011, 46.747, 42.818
Unit cell angles	90.00, 97.84, 90.00

Refinement procedure

Resolution	19.630 - 1.500
R-factor	0.2138
Rwork	0.212
R-free	0.24660
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]	19.630	19.630	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.028	0.020	0.482
Rmeas	0.033	0.024	0.571
Rpim	0.018	0.013	0.303
Total number of observations		455	3769
Number of reflections	22756	139	1101
<I/σ(I)>	17.2	48.6	2.2
Completeness [%]	99.2	91.9	98.4
Redundancy	3.3	3.3	3.4
CC(1/2)	0.999	0.999	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	4.5M sodium formate, 0.1M Hepes