32CR

SHANK3 PDZ (570-664) in complex with an internal PDZ binding motif (843-864) in Densin-180

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-06-25
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.62
Spacegroup name	P 21 21 21
Unit cell lengths	63.890, 71.340, 114.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.639 - 1.980
Rwork	0.201
R-free	0.25660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.728
Data reduction software	xia2 (3dii)
Data scaling software	xia2 (3dii)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.640	2.010
High resolution limit [Å]	1.980	1.980
Rmeas	0.201	1.804
Number of reflections	37309	1820
<I/σ(I)>	7.6	1.1
Completeness [%]	100.0	99.8
Redundancy	6.6	5.7
CC(1/2)	1.000	0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292.15	60 mM magnesium chloride hexahydrate, 60 mM calcium chloride dihydrate, 100 mM Tris/Bicine pH 8.5, 12% v/v PEG 500 MME, 6% w/v PEG 20000