8AH5

Crystal Structure of the third PDZ domain of PSD-95 protein in the space group P212121 at pH 4.6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-18
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 21
Unit cell lengths	28.845, 32.344, 88.305
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.350 - 1.250
R-factor	0.1495
Rwork	0.148
R-free	0.18460
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]	19.350	19.350	1.270
High resolution limit [Å]	1.250	6.850	1.250
Rmerge	0.130	0.082	0.849
Rmeas	0.136	0.088	0.946
Rpim	0.040	0.029	0.406
Total number of observations	242181	1729	3829
Number of reflections	22582	180	754
<I/σ(I)>	9.9	23.5	1.6
Completeness [%]	95.6	96.1	67
Redundancy	10.7	9.6	5.1
CC(1/2)	0.996	0.988	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	30% PEG4K, 0.2M AMSO4, 0.1M AcONa