6YWZ

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	44.566, 65.973, 86.904
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.450 - 2.120
R-factor	0.216
Rwork	0.214
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q3o
RMSD bond length	0.008
RMSD bond angle	0.895
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]	65.970	2.160
High resolution limit [Å]	2.120	2.120
Rmerge	0.102	1.234
Rmeas	0.116
Rpim	0.044	0.584
Number of reflections	15149	4553
<I/σ(I)>	7.4
Completeness [%]	100.0
Redundancy	6.8
CC(1/2)	0.996	0.640

Crystallization Conditions

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