7A2T

Crystal structure of the Fyn SH3 domain L112V-S114N-S115T-E121L-R123H mutant at pH 4.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-22
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.96600
Spacegroup name	P 21 21 21
Unit cell lengths	28.035, 32.527, 60.673
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.390 - 1.220
R-factor	0.1719
Rwork	0.170
R-free	0.20260
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 (1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	17.400	17.390	1.240
High resolution limit [Å]	1.220	6.700	1.220
Rmerge	0.029	0.018	0.493
Rmeas	0.034	0.021	0.565
Rpim	0.017	0.010	0.268
Total number of observations		438	3421
Number of reflections	31050	120	807
<I/σ(I)>	19.6	71.8	2.6
Completeness [%]	97.6	92	99.7
Redundancy	4.1	3.7	4.2
CC(1/2)	0.994	0.999	0.804

Crystallization Conditions

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