9T1R

Structure of the PDZ domain of human Inturned

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	38.154, 43.594, 60.359
Unit cell angles	90.00, 94.60, 90.00

Refinement procedure

Resolution	60.160 - 2.500
R-factor	0.2797
Rwork	0.277
R-free	0.32730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.971
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.165	2.160
High resolution limit [Å]	2.100	2.100
Rmeas	0.100	0.500
Number of reflections	10933	902
<I/σ(I)>	10.6
Completeness [%]	93.9	96.4
Redundancy	6.2
CC(1/2)	1.000	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	285	37.5% M1K3350, 0.1M MB1, pH 6.5, 0.06 M divalents (Morpheus, A4, Molecular Dimensions)