7I14

PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment B08 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	67.990, 99.910, 103.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.410 - 1.950
R-factor	0.2304
Rwork	0.229
R-free	0.26928
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.027
RMSD bond angle	1.482
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]	49.410		2.070
High resolution limit [Å]	1.950	5.830	1.950
Rmerge	0.167	0.059	1.391
Rmeas	0.184	0.065	1.525
Total number of observations	297890
Number of reflections	51769	2106	8258
<I/σ(I)>	6.79	20.93	1.06
Completeness [%]	99.8
CC(1/2)	0.994	0.997	0.457

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.