8AH8

Crystal Structure of the third PDZ domain of PSD-95 protein in the space group P3121 at pH 3.7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-18
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.8731
Spacegroup name	P 31 2 1
Unit cell lengths	35.628, 35.628, 110.472
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.960 - 1.500
R-factor	0.1888
Rwork	0.188
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qji
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	17.960	17.960	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.072	0.026	0.717
Rmeas	0.086	0.031	0.867
Rpim	0.046	0.017	0.478
Total number of observations	41352	212	1860
Number of reflections	12949	78	648
<I/σ(I)>	7.8	21.9	1.4
Completeness [%]	96.0	77.9	97.4
Redundancy	3.2	2.7	2.9
CC(1/2)	0.997	0.999	0.604

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.7	298	30% PEG4K, 0.2M AMSO4, 0.1M AcONa