8A4T

crystal structures of diastereomer (S,S,S)-13b (13b-K) in complex with the SARS-CoV-2 Mpro

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	H 3
Unit cell lengths	170.002, 170.002, 54.107
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.600 - 2.500
R-factor	0.2115
Rwork	0.207
R-free	0.28940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.014
RMSD bond angle	1.966
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.080	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.145	1.846
Rpim	0.047	0.608
Number of reflections	20163	2930
<I/σ(I)>	10.7	1.3
Completeness [%]	100.0	100
Redundancy	10.5	10.1
CC(1/2)	0.997	0.548

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	PEG8000