7KVR

SARS-CoV-2 Main protease immature form - FMAX Library E09 fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRIUS BEAMLINE MANACA
Synchrotron site	LNLS SIRIUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-03
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.35502
Spacegroup name	P 21 21 21
Unit cell lengths	67.600, 101.474, 102.227
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.020 - 2.120
R-factor	0.2012
Rwork	0.200
R-free	0.22450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kfi
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.020	72.020	2.230
High resolution limit [Å]	2.120	6.690	2.120
Rmerge	0.101	0.040	0.883
Rmeas	0.110	0.043	0.959
Rpim	0.043	0.017	0.370
Total number of observations	253894	9031	38622
Number of reflections	39743	1444	5852
<I/σ(I)>	12.2	34.2	2.3
Completeness [%]	97.3	99.9	100
Redundancy	6.4	6.3	6.6
CC(1/2)	0.998	0.999	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M MES, pH 6.7, 5% DMSO, 8% PEG4000