7NTK

PALS1 PDZ1 domain with SARS-CoV-2_E PBM complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95372
Spacegroup name	P 1 21 1
Unit cell lengths	28.688, 103.762, 59.076
Unit cell angles	90.00, 103.98, 90.00

Refinement procedure

Resolution	29.610 - 1.900
R-factor	0.1975
Rwork	0.196
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uu6
RMSD bond length	0.005
RMSD bond angle	0.581
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER (1.15.2-3472-000)
Refinement software	PHENIX (1.18.2_3874+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.590	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.129	0.725
Number of reflections	26253	4885
<I/σ(I)>	3.4
Completeness [%]	99.4
Redundancy	2.9
CC(1/2)	0.987	0.431

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	0.2M Sodium acetate trihydrate, 0.1M TRIS pH 8.5, 30% w/v PEG 4000