9OCK

Co-Structure of Main Protease of SARS-CoV-2 with Compound 1

This is a non-PDB format compatible entry.

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]	100
Detector technology	PIXEL
Collection date	2020-07-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	114.739, 53.629, 45.017
Unit cell angles	90.00, 101.54, 90.00

Refinement procedure

Resolution	20.750 - 1.600
R-factor	0.1937
Rwork	0.193
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.867
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.210	1.690
High resolution limit [Å]	1.600	1.600
Number of reflections	33014	3651
<I/σ(I)>	11.9
Completeness [%]	93.2
Redundancy	6.9
CC(1/2)	0.999	0.432

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	25 %w/v PEG 1500 0.1 M MIB pH 7