6ZRU

Crystal structure of SARS CoV2 main protease in complex with inhibitor Boceprevir

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	2020-06-30
Detector	PSI PILATUS 6M
Wavelength(s)	1.033200
Spacegroup name	I 1 2 1
Unit cell lengths	113.763, 53.535, 45.876
Unit cell angles	90.00, 101.52, 90.00

Refinement procedure

Resolution	44.960 - 2.100
R-factor	0.189
Rwork	0.188
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.009
RMSD bond angle	1.654
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.260	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.040	0.702
Rmeas	0.044	0.758
Rpim	0.017	0.284
Total number of observations	108189
Number of reflections	15941	1306
<I/σ(I)>	23.9
Completeness [%]	100.0	100
Redundancy	6.8	7
CC(1/2)	1.000	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.75	291	100 mM MES pH 6.75 5% DMSO (V/V) 16% PEG 6000 (W/V) 300 uM Boceprevir