6YX1

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 I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-21
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.91587
Spacegroup name	P 21 21 21
Unit cell lengths	44.668, 65.912, 85.637
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.230 - 1.800
R-factor	0.225
Rwork	0.222
R-free	0.25510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q3o
RMSD bond length	0.008
RMSD bond angle	0.883
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	REFMAC (5.5.0026)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.232	1.808
High resolution limit [Å]	1.708	1.708
Rmerge	0.050	1.838
Rpim	0.015	0.612
Number of reflections	23326	11510
<I/σ(I)>	19.1	1.2
Completeness [%]	81.9
Redundancy	12.3
CC(1/2)	1.000	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M HEPES 7.75 PEG 400 40% 30% w/v Trimethylamine N-oxide dihydrate