9OIX

Co-Structure of Main Protease of SARS-CoV-2 with NVP-EGT710

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]	291
Detector technology	PIXEL
Collection date	2021-10-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	113.159, 54.470, 45.109
Unit cell angles	90.00, 100.57, 90.00

Refinement procedure

Resolution	38.260 - 1.870
R-factor	0.19
Rwork	0.188
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.850
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]	38.260	1.970
High resolution limit [Å]	1.870	1.870
Number of reflections	22344	3255
<I/σ(I)>	12.4
Completeness [%]	99.7
Redundancy	3.4
CC(1/2)	0.999	0.430

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