7A2R

Crystal structure of the Fyn SH3 domain L112V-S114N-S115T-E121L-R123H mutant at pH 6.0

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	28.204, 32.434, 60.273
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.380 - 1.050
R-factor	0.1619
Rwork	0.161
R-free	0.17320
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]	17.380	17.380	1.070
High resolution limit [Å]	1.050	5.740	1.050
Rmerge	0.050	0.034	0.390
Rmeas	0.059	0.040	0.476
Rpim	0.030	0.020	0.268
Total number of observations		554	3565
Number of reflections	26325	176	1247
<I/σ(I)>	6.9	11.2	2.7
Completeness [%]	98.5	90.8	98
Redundancy	3.1	3.1	2.9
CC(1/2)	0.999	0.999	0.822

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	1.5 ammonium sulfate, 0.1M MES