7A2M

Crystal structure of the Fyn SH3 domain A95S-D99T mutant in C21 space group

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	C 1 2 1
Unit cell lengths	72.694, 47.048, 42.712
Unit cell angles	90.00, 97.42, 90.00

Refinement procedure

Resolution	19.700 - 1.500
R-factor	0.2146
Rwork	0.213
R-free	0.25500
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]	19.700	19.700	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.046	0.038	0.638
Rmeas	0.056	0.048	0.827
Rpim	0.032	0.029	0.518
Total number of observations		323	1915
Number of reflections	37874	133	935
<I/σ(I)>	9	28.8	1
Completeness [%]	96.9	88.9	83.2
Redundancy	2.7	2.4	2
CC(1/2)	0.998	0.998	0.784

Crystallization Conditions

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