7NTJ

PALS1 PDZ1 domain with SARS-CoV-1_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	2021-03-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 1
Unit cell lengths	28.151, 39.963, 40.832
Unit cell angles	94.90, 108.78, 100.84

Refinement procedure

Resolution	38.760 - 1.740
R-factor	0.1533
Rwork	0.152
R-free	0.18520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uu6
RMSD bond length	0.008
RMSD bond angle	0.839
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER (1.18.2_3874+SVN)
Refinement software	PHENIX (1.18.2_3874+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.760	1.770
High resolution limit [Å]	1.740	1.740
Rmerge		0.150
Number of reflections	16270	853
<I/σ(I)>	12.9
Completeness [%]	96.4	90.5
Redundancy	3.6	3.4
CC(1/2)	0.998	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1M Bis-Tris pH6.5, 25% w/v PEG 3350