6X23

PDZ domain from choanoflagellate SHANK1 (mbSHANK1) bound to GIRK3 peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2019-05-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.977410
Spacegroup name	P 21 21 21
Unit cell lengths	33.070, 40.690, 78.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.160 - 2.154
R-factor	0.2083
Rwork	0.206
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.344
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.160	2.750	2.510
High resolution limit [Å]	2.150	2.510	2.150
Number of reflections	6160	917	2236
<I/σ(I)>	12.45	4.98	2.03
Completeness [%]	99.9	100	99.7
Redundancy	12.57	13.11	12.68
CC(1/2)	0.999	0.981	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.25 M sodium chloride, 0.1 M Bis-Tris, pH 5.5, 32% w/v PEG3350