7A2L

Crystal structure of the Fyn SH3 domain mutant E129Q in space group C21 at pH 4.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	73.584, 45.896, 42.938
Unit cell angles	90.00, 97.12, 90.00

Refinement procedure

Resolution	19.480 - 1.900
R-factor	0.2098
Rwork	0.207
R-free	0.26060
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]	19.480	19.480	1.940
High resolution limit [Å]	1.900	8.910	1.900
Rmerge	0.080	0.090	0.906
Rmeas	0.096	0.110	1.091
Rpim	0.052	0.062	0.601
Total number of observations		317	2421
Number of reflections	21066	109	763
<I/σ(I)>	7.1	18.2	1.3
Completeness [%]	99.5	91	99.7
Redundancy	3.3	2.9	3.2
CC(1/2)	0.995	0.987	0.684

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	298	3.5M sodium formate, 0.1M sodium acetate