7XQ6

The complex structure of mutant Mpro with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2022-04-27
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.9778
Spacegroup name	C 1 2 1
Unit cell lengths	112.738, 54.536, 44.920
Unit cell angles	90.00, 100.55, 90.00

Refinement procedure

Resolution	30.590 - 2.000
R-factor	0.1902
Rwork	0.188
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7w9g
RMSD bond length	0.011
RMSD bond angle	1.629
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.190	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	18139	1358
<I/σ(I)>	16.2
Completeness [%]	99.2
Redundancy	3.4
CC(1/2)	0.999	0.958

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Ammonium chloride, MES pH6.5, PEG 6000