6YX0

Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	44.305, 64.947, 88.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.310 - 1.570
R-factor	0.2069
Rwork	0.206
R-free	0.23130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q3o
RMSD bond length	0.005
RMSD bond angle	0.745
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.5.0026)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.280	1.600
High resolution limit [Å]	1.570	1.570
Rmerge	0.039	1.291
Rmeas	0.042	1.406
Rpim	0.016	0.550
Number of reflections	36380	1782
<I/σ(I)>	15.1	1.1
Completeness [%]	99.6	98.91
Redundancy	6.9	6.4
CC(1/2)	0.999	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.1 M HEPES pH 7 PEG 400 35%