8W1U

SARS-CoV-2 Main protease bound to non-covalent lead molecule NZ-804

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	45.956, 54.066, 112.877
Unit cell angles	90.00, 101.53, 90.00

Refinement procedure

Resolution	45.030 - 2.050
R-factor	0.2451
Rwork	0.243
R-free	0.28820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.607
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.030	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.090	1.496
Rmeas	0.098	1.624
Rpim	0.038	0.624
Total number of observations	220460	17609
Number of reflections	34252	2661
<I/σ(I)>	8.6	1.4
Completeness [%]	99.7
Redundancy	6.4	6.6
CC(1/2)	0.999	0.589

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	290	0.1 M MES pH 6.8, 0.2 M lithium sulfate, 24% PEG3350