7W9G

Complex structure of Mpro with ebselen-derivative 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	CCD
Collection date	2021-08-24
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.978
Spacegroup name	C 1 2 1
Unit cell lengths	114.647, 54.065, 45.035
Unit cell angles	90.00, 101.36, 90.00

Refinement procedure

Resolution	31.410 - 2.500
R-factor	0.1975
Rwork	0.195
R-free	0.24680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bak
RMSD bond length	0.004
RMSD bond angle	0.692
Data reduction software	xia2
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.170	2.640
High resolution limit [Å]	2.500	2.500
Number of reflections	9450	1380
<I/σ(I)>	8.9
Completeness [%]	100.0	100
Redundancy	3.8
CC(1/2)	0.995	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	PEG20000, MES