7T2U

SARS-CoV2 3C-Like protease complexed with Nemo peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1
Unit cell lengths	63.390, 67.710, 77.840
Unit cell angles	102.51, 89.91, 107.39

Refinement procedure

Resolution	38.120 - 2.100
R-factor	0.2479
Rwork	0.245
R-free	0.29990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Native protein
RMSD bond length	0.005
RMSD bond angle	1.413
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.120	38.120	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.097	0.030	0.924
Rmeas	0.115	0.036	1.086
Total number of observations	239009
Number of reflections	67720	766	4989
<I/σ(I)>	8.86	33.17	1.78
Completeness [%]	96.4	97.2	95.9
Redundancy	3.529	3.659	3.628
CC(1/2)	0.995	0.998	0.603

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	20% PEG3350, 0.1M Bis-Tris (pH 6.5)