6YX2

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 S 6M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	45.435, 65.642, 86.346
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.260 - 1.620
R-factor	0.2116
Rwork	0.210
R-free	0.24590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q3o
RMSD bond length	0.006
RMSD bond angle	0.734
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.640	1.650
High resolution limit [Å]	1.618	1.618
Rmerge	0.079	1.120
Rmeas	0.086	1.240
Rpim	0.033	0.522
Number of reflections	33616	8301
<I/σ(I)>	8.1	1
Completeness [%]	99.7	90.8
Redundancy	6.7	5.5
CC(1/2)	0.998	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.75	293	0.1 M HEPES 7.75 PEG 400 40%