8AH6

Crystal Structure of the third PDZ domain of PSD-95 protein in the space group P21 at pH 4.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-18
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	28.856, 87.495, 32.432
Unit cell angles	90.00, 92.56, 90.00

Refinement procedure

Resolution	19.680 - 1.630
R-factor	0.164
Rwork	0.163
R-free	0.18030
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]	19.680	19.680	1.660
High resolution limit [Å]	1.630	8.930	1.630
Rmerge	0.078	0.042	0.707
Rmeas	0.089	0.048	0.804
Rpim	0.042	0.023	0.379
Total number of observations	83547	450	4147
Number of reflections	19832	117	958
<I/σ(I)>	9.6	23.5	2.1
Completeness [%]	98.9	90.2	100
Redundancy	4.2	3.8	4.3
CC(1/2)	0.997	0.998	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	298	30% PEG 4000, 0.2M Ammonium Sulfate, 0.1M sodium acetate