7SGH

SARS-CoV-2 Main Protease (Mpro) in Complex with ML124N

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	67.538, 102.523, 102.487
Unit cell angles	90.00, 91.59, 90.00

Refinement procedure

Resolution	45.890 - 1.850
R-factor	0.1966
Rwork	0.195
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lze
RMSD bond length	0.009
RMSD bond angle	1.584
Data reduction software	DIALS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	102.447	67.513	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge		0.044	0.914
Rmeas	0.156	0.051	1.081
Rpim	0.081	0.026	0.565
Total number of observations	410865	13463	61279
Number of reflections	115016	3730	17017
<I/σ(I)>	5.1	10	1.7
Completeness [%]	96.8	96.6	98.4
Redundancy	3.6	3.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	Sitting drops consisted of 0.16 uL A:0.16 uL B: A) 7 mg/mL Mpro + 1 mM ML124N in 20 mM Tris pH 7.3 + 2 mM DTT + 3 % DMSO B) Morpheus HT-96 well D1: 0.1 M MES pH 6.5 + 0.12 M Alcohols + 30 % v/v Precipitant Mix 1