8S1C

Intertwined dimer of the PTK6 SH3 domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-20
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	42.170, 42.750, 94.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.530 - 1.750
R-factor	0.1954
Rwork	0.194
R-free	0.22260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.530	1.813
High resolution limit [Å]	1.750	1.750
Number of reflections	16795	16788
<I/σ(I)>	18.8
Completeness [%]	84.5	82.01
Redundancy	13.7
CC(1/2)	0.880	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293	2.5 M Sodium chloride 100 mM Sodium Potassium phosphate; pH 6.2