7I1I

PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment H03 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	67.830, 98.840, 102.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.510 - 1.880
R-factor	0.21788
Rwork	0.216
R-free	0.25485
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.519
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]	45.510		1.990
High resolution limit [Å]	1.880	5.600	1.880
Rmerge	0.116	0.033	1.448
Rmeas	0.128	0.036	1.625
Total number of observations	303495
Number of reflections	55934	2251	8690
<I/σ(I)>	9.77	36.66	0.98
Completeness [%]	98.2
CC(1/2)	0.998	0.999	0.392

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.