9RJ3

SARS-CoV-2 with a bound inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	67.820, 100.210, 103.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.150 - 1.618
R-factor	0.19358
Rwork	0.192
R-free	0.22374
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.152	1.812
High resolution limit [Å]	1.618	1.618
Rmerge	0.157	1.750
Rpim	0.045	0.509
Number of reflections	62111	3107
<I/σ(I)>	13.1	1.9
Completeness [%]	95.0
Redundancy	13.3
CC(1/2)	1.000	0.591

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30mM sodium nitrate, 30mM disodium hydrogen phosphate, 30mM ammonium sulfate, 100mM MES-imidazole pH 6.5, 20%(w/v) PEG 550 MME, 10%(w/v) PEG 20K (Morpheus condition C1)