7I1J

PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment H11 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	68.280, 98.800, 104.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.520 - 1.850
R-factor	0.20822
Rwork	0.207
R-free	0.24841
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.548
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]	49.520		1.970
High resolution limit [Å]	1.850	5.530	1.850
Rmerge	0.151	0.047	1.599
Rmeas	0.165	0.052	1.761
Total number of observations	352013
Number of reflections	59798	2426	9480
<I/σ(I)>	7.84	26.08	0.96
Completeness [%]	98.8
CC(1/2)	0.996	0.998	0.394

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.