7QCS

PALS1/MPP5 PDZ domain in complex with SARS-CoV-2_E PBM peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.987
Spacegroup name	C 2 2 21
Unit cell lengths	88.750, 131.550, 70.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 2.804
R-factor	0.2653
Rwork	0.263
R-free	0.30490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uu5
RMSD bond length	0.009
RMSD bond angle	1.130
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.380	2.904
High resolution limit [Å]	2.804	2.804
Rmerge	0.124
Number of reflections	8040	799
<I/σ(I)>	9.33
Completeness [%]	75.8
Redundancy	5.6
CC(1/2)	0.999	0.689

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.5 M LiCl, 1.6 M (NH4)2SO4