7HUD

PanDDA analysis group deposition -- Main Protease (SARS-CoV-2) in complex with fragment B08 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	112.550, 52.810, 44.690
Unit cell angles	90.00, 102.65, 90.00

Refinement procedure

Resolution	47.640 - 1.610
R-factor	0.2006
Rwork	0.199
R-free	0.22864
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.527
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]	47.640		1.710
High resolution limit [Å]	1.610	4.810	1.610
Rmerge	0.087	0.025	1.768
Rmeas	0.096	0.028	1.941
Total number of observations	188237
Number of reflections	33149	1298	5294
<I/σ(I)>	12.16	59.17	0.9
Completeness [%]	99.6
CC(1/2)	0.999	0.999	0.363

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.