7A9B

Crystal structure of Shank1 PDZ domain with ARAP3-derived peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999
Spacegroup name	P 61 2 2
Unit cell lengths	67.799, 67.799, 248.967
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.932 - 2.000
R-factor	0.203122312625
Rwork	0.201
R-free	0.24906
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q3o
RMSD bond length	0.006
RMSD bond angle	0.760
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.932	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	24047	1716
<I/σ(I)>	12.2	2.2
Completeness [%]	100.0	99.6
Redundancy	9.2	9.5
CC(1/2)	0.999	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 nL of protein solution (15 mg/ml mutant protein in 10 mM HEPES buffer, pH 8.0, 150 mM NaCl, 5% (v/v) glycerol and 0.5 mM TCEP) were mixed with 100 nL reservoir buffer (16% (w/v) polyethylene glycol 3350 and 0.2 M ammonium citrate), above a reservoir volume of 20 microL