7KVL

SARS-CoV-2 Main protease immature form - FMAX Library E01 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	67.659, 101.940, 101.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.090 - 2.090
R-factor	0.193
Rwork	0.191
R-free	0.22720
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]	72.090	72.090	2.200
High resolution limit [Å]	2.090	6.600	2.090
Rmerge	0.161	0.055	1.013
Rmeas	0.176	0.060	1.099
Rpim	0.070	0.024	0.421
Total number of observations	261016	9309	40357
Number of reflections	41380	1505	6123
<I/σ(I)>	10	26.5	2.5
Completeness [%]	96.8	99.7	99.9
Redundancy	6.3	6.2	6.6
CC(1/2)	0.996	0.997	0.823

Crystallization Conditions

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