7I1D

PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment F04 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	67.960, 99.470, 103.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.060 - 2.000
R-factor	0.22808
Rwork	0.226
R-free	0.26805
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.513
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]	46.060		2.120
High resolution limit [Å]	2.000	5.950	2.000
Rmerge	0.168	0.037	1.610
Rmeas	0.184	0.040	1.759
Total number of observations	286525
Number of reflections	48096	1926	7682
<I/σ(I)>	9.25	34.65	1.1
Completeness [%]	99.5
CC(1/2)	0.996	0.999	0.380

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.