9TNF

Crystal Structure of the third PDZ domain of PSD-95 protein Y397E mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97926
Spacegroup name	P 21 21 21
Unit cell lengths	43.583, 57.972, 73.972
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.660 - 1.450
R-factor	0.1694
Rwork	0.168
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.066
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.660	1.480
High resolution limit [Å]	1.450	1.450
Rmerge	0.080	0.489
Rmeas	0.093	0.574
Rpim	0.045	0.295
Total number of observations	115257	5087
Number of reflections	32297	1515
<I/σ(I)>	7.7	2.1
Completeness [%]	95.8
Redundancy	3.6	3.4
CC(1/2)	0.996	0.799

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	0.2 M ammonium sulphate, 30% w/v PEG 4000, 0.1 M sodium acetate