7A2N

Crystal structure of the Fyn SH3 domain A95S-D99T mutant in space group P21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976251
Spacegroup name	P 1 21 1
Unit cell lengths	42.176, 47.795, 73.089
Unit cell angles	90.00, 98.35, 90.00

Refinement procedure

Resolution	19.940 - 1.400
R-factor	0.1715
Rwork	0.170
R-free	0.20350
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]	19.940	19.940	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.080	0.042	0.845
Rmeas	0.094	0.050	0.999
Rpim	0.049	0.026	0.524
Total number of observations		1175	9752
Number of reflections	104035	359	2796
<I/σ(I)>	8.5	21	1.4
Completeness [%]	98.8	93.6	99.6
Redundancy	3.4	3.3	3.5
CC(1/2)	0.998	0.998	0.667

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	298	4.5 M sodium formate, 0.1 sodium acetate