7I18

PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment D04 from the F2X-Entry Screen in orthorhombic space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	68.050, 99.280, 103.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.890 - 2.000
R-factor	0.21169
Rwork	0.210
R-free	0.25461
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.494
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.890		2.120
High resolution limit [Å]	2.000	5.950	2.000
Rmerge	0.154	0.036	1.480
Rmeas	0.170	0.040	1.631
Total number of observations	277063
Number of reflections	48244	1981	7675
<I/σ(I)>	8.99	34.82	1.1
Completeness [%]	99.9
CC(1/2)	0.997	0.999	0.470

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.7	291	0.2 M MIB (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3) pH 7.7, 23.5 % PEG 1500, 5 % DMSO, 1 mM DTT. Crystal seeds were used to ensure reproducible crystal growth.