7JP0

Crystal structure of Mpro with inhibitor r1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	120
Detector technology	PIXEL
Collection date	2020-07-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	114.390, 53.500, 45.550
Unit cell angles	90.00, 101.68, 90.00

Refinement procedure

Resolution	48.280 - 1.650
R-factor	0.1997
Rwork	0.198
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.010
RMSD bond angle	1.459
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.010	1.680
High resolution limit [Å]	1.650	1.650
Number of reflections	32571	31321
<I/σ(I)>	8.9
Completeness [%]	96.6
Redundancy	3.9
CC(1/2)	0.996	0.483

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	0.2 M Ammonium phosphate dibasic, 20% w/v PEG3350, pH 8.0