7A00

Crystal structure of Shank1 PDZ in complex with L6F mutant of the C-terminal hexapeptide from GKAP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-17
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	44.180, 66.470, 88.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.290 - 1.780
R-factor	0.2153
Rwork	0.213
R-free	0.24870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q3o
RMSD bond length	0.006
RMSD bond angle	0.720
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.170	1.810
High resolution limit [Å]	1.780	1.780
Rmerge	0.074	1.993
Rmeas	0.077
Rpim	0.021	0.559
Number of reflections	25591	1253
<I/σ(I)>	16.6
Completeness [%]	99.6	99.7
Redundancy	13.2	13.6
CC(1/2)	0.999	0.595

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.1 M HEPES 7 PEG 400 40%