7HUC

PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment B07 from the F2X-Entry Screen in monoclinic space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-22
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	113.400, 53.090, 44.410
Unit cell angles	90.00, 102.58, 90.00

Refinement procedure

Resolution	47.910 - 1.520
R-factor	0.2045
Rwork	0.203
R-free	0.23494
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	1.596
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.910		1.610
High resolution limit [Å]	1.520	4.540	1.520
Rmerge	0.081	0.024	1.773
Rmeas	0.089	0.026	1.944
Total number of observations	224178
Number of reflections	39439	1542	6288
<I/σ(I)>	12.91	63.11	0.94
Completeness [%]	99.2
CC(1/2)	0.999	0.999	0.486

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.